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comparison lib/Fingerprints/MACCSKeys.pm @ 0:4816e4a8ae95 draft default tip
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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 09:23:18 -0500 |
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| -1:000000000000 | 0:4816e4a8ae95 |
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| 1 package Fingerprints::MACCSKeys; | |
| 2 # | |
| 3 # $RCSfile: MACCSKeys.pm,v $ | |
| 4 # $Date: 2015/02/28 20:48:54 $ | |
| 5 # $Revision: 1.33 $ | |
| 6 # | |
| 7 # Author: Manish Sud <msud@san.rr.com> | |
| 8 # | |
| 9 # Copyright (C) 2015 Manish Sud. All rights reserved. | |
| 10 # | |
| 11 # This file is part of MayaChemTools. | |
| 12 # | |
| 13 # MayaChemTools is free software; you can redistribute it and/or modify it under | |
| 14 # the terms of the GNU Lesser General Public License as published by the Free | |
| 15 # Software Foundation; either version 3 of the License, or (at your option) any | |
| 16 # later version. | |
| 17 # | |
| 18 # MayaChemTools is distributed in the hope that it will be useful, but without | |
| 19 # any warranty; without even the implied warranty of merchantability of fitness | |
| 20 # for a particular purpose. See the GNU Lesser General Public License for more | |
| 21 # details. | |
| 22 # | |
| 23 # You should have received a copy of the GNU Lesser General Public License | |
| 24 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or | |
| 25 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330, | |
| 26 # Boston, MA, 02111-1307, USA. | |
| 27 # | |
| 28 | |
| 29 use strict; | |
| 30 use Carp; | |
| 31 use Exporter; | |
| 32 use Fingerprints::Fingerprints; | |
| 33 use TextUtil (); | |
| 34 use Molecule; | |
| 35 use PeriodicTable; | |
| 36 | |
| 37 use vars qw(@ISA @EXPORT @EXPORT_OK %EXPORT_TAGS); | |
| 38 | |
| 39 @ISA = qw(Fingerprints::Fingerprints Exporter); | |
| 40 @EXPORT = qw(); | |
| 41 @EXPORT_OK = qw(); | |
| 42 | |
| 43 %EXPORT_TAGS = (all => [@EXPORT, @EXPORT_OK]); | |
| 44 | |
| 45 # Setup class variables... | |
| 46 my($ClassName); | |
| 47 _InitializeClass(); | |
| 48 | |
| 49 # Overload Perl functions... | |
| 50 use overload '""' => 'StringifyMACCSKeys'; | |
| 51 | |
| 52 # Class constructor... | |
| 53 sub new { | |
| 54 my($Class, %NamesAndValues) = @_; | |
| 55 | |
| 56 # Initialize object... | |
| 57 my $This = $Class->SUPER::new(); | |
| 58 bless $This, ref($Class) || $Class; | |
| 59 $This->_InitializeMACCSKeys(); | |
| 60 | |
| 61 $This->_InitializeMACCSKeysProperties(%NamesAndValues); | |
| 62 | |
| 63 return $This; | |
| 64 } | |
| 65 | |
| 66 # Initialize object data... | |
| 67 # | |
| 68 sub _InitializeMACCSKeys { | |
| 69 my($This) = @_; | |
| 70 | |
| 71 # Type of fingerprint to generate: | |
| 72 # | |
| 73 # MACCSKeyBits - A bit vector indicating presence/absence of keys | |
| 74 # MACCSKeyCount - A vector containing count of keys | |
| 75 # | |
| 76 $This->{Type} = ''; | |
| 77 $This->{KeyBits} = ''; | |
| 78 | |
| 79 # Size of key set: 166 or 322... | |
| 80 $This->{Size} = ''; | |
| 81 } | |
| 82 | |
| 83 # Initialize class ... | |
| 84 sub _InitializeClass { | |
| 85 #Class name... | |
| 86 $ClassName = __PACKAGE__; | |
| 87 } | |
| 88 | |
| 89 # Initialize object properties.... | |
| 90 sub _InitializeMACCSKeysProperties { | |
| 91 my($This, %NamesAndValues) = @_; | |
| 92 | |
| 93 my($Name, $Value, $MethodName); | |
| 94 while (($Name, $Value) = each %NamesAndValues) { | |
| 95 $MethodName = "Set${Name}"; | |
| 96 $This->$MethodName($Value); | |
| 97 } | |
| 98 | |
| 99 # Make sure molecule object was specified... | |
| 100 if (!exists $NamesAndValues{Molecule}) { | |
| 101 croak "Error: ${ClassName}->New: Object can't be instantiated without specifying molecule..."; | |
| 102 } | |
| 103 | |
| 104 # Make sure type and size were specified... | |
| 105 if (!exists $NamesAndValues{Type}) { | |
| 106 croak "Error: ${ClassName}->New: Object can't be instantiated without specifying type..."; | |
| 107 } | |
| 108 if (!exists $NamesAndValues{Size}) { | |
| 109 croak "Error: ${ClassName}->New: Object can't be instantiated without specifying size..."; | |
| 110 } | |
| 111 | |
| 112 # Make sure approriate size is specified... | |
| 113 if ($NamesAndValues{Size} !~ /^(166|322)$/) { | |
| 114 croak "Error: ${ClassName}->New: The current release of MayaChemTools doesn't support MDL MACCS $NamesAndValues{Size} keys..."; | |
| 115 } | |
| 116 | |
| 117 if ($This->{Type} =~ /^MACCSKeyBits$/i) { | |
| 118 $This->_InitializeMACCSKeyBits(); | |
| 119 } | |
| 120 elsif ($This->{Type} =~ /^MACCSKeyCount$/i) { | |
| 121 $This->_InitializeMACCSKeyCounts(); | |
| 122 } | |
| 123 else { | |
| 124 croak "Error: ${ClassName}->_InitializeMACCSKeysProperties: Unknown MACCS keys type: $This->{Type}; Supported type keys: MACCSKeyBits or MACCSKeyCount......"; | |
| 125 } | |
| 126 | |
| 127 return $This; | |
| 128 } | |
| 129 | |
| 130 # Initialize MACCS key bits... | |
| 131 # | |
| 132 sub _InitializeMACCSKeyBits { | |
| 133 my($This) = @_; | |
| 134 | |
| 135 $This->{KeyBits} = 1; | |
| 136 | |
| 137 # Vector type... | |
| 138 $This->{VectorType} = 'FingerprintsBitVector'; | |
| 139 | |
| 140 $This->_InitializeFingerprintsBitVector(); | |
| 141 | |
| 142 return $This; | |
| 143 } | |
| 144 | |
| 145 # Initialize MACCS key counts... | |
| 146 # | |
| 147 sub _InitializeMACCSKeyCounts { | |
| 148 my($This) = @_; | |
| 149 | |
| 150 $This->{KeyBits} = 0; | |
| 151 | |
| 152 # Vector type and type of values... | |
| 153 $This->{VectorType} = 'FingerprintsVector'; | |
| 154 $This->{FingerprintsVectorType} = 'OrderedNumericalValues'; | |
| 155 | |
| 156 $This->_InitializeFingerprintsVector(); | |
| 157 | |
| 158 # Initialize values to zero... | |
| 159 my(@Values); | |
| 160 @Values = (0) x $This->{Size}; | |
| 161 $This->{FingerprintsVector}->AddValues(\@Values); | |
| 162 | |
| 163 return $This; | |
| 164 } | |
| 165 | |
| 166 # Set type... | |
| 167 # | |
| 168 sub SetType { | |
| 169 my($This, $Type) = @_; | |
| 170 | |
| 171 if ($This->{Type}) { | |
| 172 croak "Error: ${ClassName}->SetType: Can't change type: It's already set..."; | |
| 173 } | |
| 174 | |
| 175 if ($Type =~ /^MACCSKeyBits$/i) { | |
| 176 $This->{Type} = 'MACCSKeyBits';; | |
| 177 $This->{KeyBits} = 1; | |
| 178 } | |
| 179 elsif ($Type =~ /^MACCSKeyCount$/i) { | |
| 180 $This->{Type} = 'MACCSKeyCount';; | |
| 181 $This->{KeyBits} = 0; | |
| 182 } | |
| 183 else { | |
| 184 croak "Error: ${ClassName}->SetType: Unknown type MACCS keys: $Type; Supported type keys: MACCSKeyBits or MACCSKeyCount..."; | |
| 185 } | |
| 186 return $This; | |
| 187 } | |
| 188 | |
| 189 # Set size... | |
| 190 # | |
| 191 sub SetSize { | |
| 192 my($This, $Value) = @_; | |
| 193 | |
| 194 if ($This->{Size}) { | |
| 195 croak "Error: ${ClassName}->SetSize: Can't change size: It's already set..."; | |
| 196 } | |
| 197 if (!TextUtil::IsPositiveInteger($Value)) { | |
| 198 croak "Error: ${ClassName}->SetSize: Size value, $Value, is not valid: It must be a positive integer..."; | |
| 199 } | |
| 200 if ($Value !~ /^(166|322)/i) { | |
| 201 croak "Error: ${ClassName}->Size: The current release of MayaChemTools doesn't support MDL MACCS $Value keys..."; | |
| 202 } | |
| 203 $This->{Size} = $Value; | |
| 204 | |
| 205 return $This; | |
| 206 } | |
| 207 | |
| 208 # Generate description... | |
| 209 # | |
| 210 sub GetDescription { | |
| 211 my($This) = @_; | |
| 212 | |
| 213 # Is description explicity set? | |
| 214 if (exists $This->{Description}) { | |
| 215 return $This->{Description}; | |
| 216 } | |
| 217 | |
| 218 return "$This->{Type}"; | |
| 219 } | |
| 220 | |
| 221 # Generate MDL MACCS keys.. | |
| 222 # | |
| 223 sub GenerateMACCSKeys { | |
| 224 my($This) = @_; | |
| 225 | |
| 226 # Cache appropriate molecule data... | |
| 227 $This->_SetupMoleculeDataCache(); | |
| 228 | |
| 229 if ($This->{Size} == 166) { | |
| 230 $This->_GenerateMACCS166Keys(); | |
| 231 } | |
| 232 elsif ($This->{Size} == 322) { | |
| 233 $This->_GenerateMACCS322Keys(); | |
| 234 } | |
| 235 else { | |
| 236 croak "Error: ${ClassName}->GenerateMACCSKeys: The current release of MayaChemTools doesn't support MDL MACCS $This->{Size} keys..."; | |
| 237 } | |
| 238 | |
| 239 $This->{FingerprintsGenerated} = 1; | |
| 240 | |
| 241 # Clear cached molecule data... | |
| 242 $This->_ClearMoleculeDataCache(); | |
| 243 | |
| 244 return $This; | |
| 245 } | |
| 246 | |
| 247 # Setup GenerateFingerprints method in order to be consistent with all other | |
| 248 # fingerprints classes implemented in the current release of MayaChemTools... | |
| 249 # | |
| 250 sub GenerateFingerprints { | |
| 251 my($This) = @_; | |
| 252 | |
| 253 return $This->GenerateMACCSKeys(); | |
| 254 } | |
| 255 | |
| 256 # Generate MDL MACCS 166 keys... | |
| 257 # | |
| 258 # Information on the 166 keys [ Ref. 45-47 ]: | |
| 259 # | |
| 260 # Atom symbols: | |
| 261 # | |
| 262 # A : Any valid perodic table element symbol | |
| 263 # Q : Hetro atoms; any non-C or non-H atom | |
| 264 # X : Halogens; F, Cl, Br, I | |
| 265 # Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I | |
| 266 # | |
| 267 # Bond types: | |
| 268 # | |
| 269 # - : Single | |
| 270 # = : Double | |
| 271 # T : Triple | |
| 272 # # : Triple | |
| 273 # ~ : Single or double query bond | |
| 274 # % : An aromatic query bond | |
| 275 # | |
| 276 # None : Any bond type; no explict bond specified | |
| 277 # | |
| 278 # $ : Ring bond; $ before a bond type specifies ring bond | |
| 279 # ! : Chain or non-ring bond; ! before a bond type specifies chain bond | |
| 280 # | |
| 281 # @ : A ring linkage and the number following it specifies the | |
| 282 # atoms position in the line, thus @1 means linked back to the first atom in | |
| 283 # the list. | |
| 284 # | |
| 285 # Aromatic: Kekule or Arom5 | |
| 286 # | |
| 287 # Kekule: Bonds in 6-membered rings with alternalte single/double bonds or perimeter | |
| 288 # bonds | |
| 289 # | |
| 290 # Arom5: Bonds in 5-membered rings with two double bonds and a hetro atom at | |
| 291 # the apex of the ring. | |
| 292 # | |
| 293 # Index Key Description | |
| 294 # 1 ISOTOPE | |
| 295 # 2 103 < ATOMIC NO. < 256 | |
| 296 # 3 GROUP IVA,VA,VIA PERIODS 4-6 (Ge...) | |
| 297 # 4 ACTINIDE | |
| 298 # 5 GROUP IIIB,IVB (Sc...) | |
| 299 # 6 LANTHANIDE | |
| 300 # 7 GROUP VB,VIB,VIIB (V...) | |
| 301 # 8 QAAA@1 | |
| 302 # 9 GROUP VIII (Fe...) | |
| 303 # 10 GROUP IIA (ALKALINE EARTH) | |
| 304 # 11 4M RING | |
| 305 # 12 GROUP IB,IIB (Cu...) | |
| 306 # 13 ON(C)C | |
| 307 # 14 S-S | |
| 308 # 15 OC(O)O | |
| 309 # 16 QAA@1 | |
| 310 # 17 CTC | |
| 311 # 18 GROUP IIIA (B...) | |
| 312 # 19 7M RING | |
| 313 # 20 SI | |
| 314 # 21 C=C(Q)Q | |
| 315 # 22 3M RING | |
| 316 # 23 NC(O)O | |
| 317 # 24 N-O | |
| 318 # 25 NC(N)N | |
| 319 # 26 C$=C($A)$A | |
| 320 # 27 I | |
| 321 # 28 QCH2Q | |
| 322 # 29 P | |
| 323 # 30 CQ(C)(C)A | |
| 324 # 31 QX | |
| 325 # 32 CSN | |
| 326 # 33 NS | |
| 327 # 34 CH2=A | |
| 328 # 35 GROUP IA (ALKALI METAL) | |
| 329 # 36 S HETEROCYCLE | |
| 330 # 37 NC(O)N | |
| 331 # 38 NC(C)N | |
| 332 # 39 OS(O)O | |
| 333 # 40 S-O | |
| 334 # 41 CTN | |
| 335 # 42 F | |
| 336 # 43 QHAQH | |
| 337 # 44 OTHER | |
| 338 # 45 C=CN | |
| 339 # 46 BR | |
| 340 # 47 SAN | |
| 341 # 48 OQ(O)O | |
| 342 # 49 CHARGE | |
| 343 # 50 C=C(C)C | |
| 344 # 51 CSO | |
| 345 # 52 NN | |
| 346 # 53 QHAAAQH | |
| 347 # 54 QHAAQH | |
| 348 # 55 OSO | |
| 349 # 56 ON(O)C | |
| 350 # 57 O HETEROCYCLE | |
| 351 # 58 QSQ | |
| 352 # 59 Snot%A%A | |
| 353 # 60 S=O | |
| 354 # 61 AS(A)A | |
| 355 # 62 A$A!A$A | |
| 356 # 63 N=O | |
| 357 # 64 A$A!S | |
| 358 # 65 C%N | |
| 359 # 66 CC(C)(C)A | |
| 360 # 67 QS | |
| 361 # 68 QHQH (&...) | |
| 362 # 69 QQH | |
| 363 # 70 QNQ | |
| 364 # 71 NO | |
| 365 # 72 OAAO | |
| 366 # 73 S=A | |
| 367 # 74 CH3ACH3 | |
| 368 # 75 A!N$A | |
| 369 # 76 C=C(A)A | |
| 370 # 77 NAN | |
| 371 # 78 C=N | |
| 372 # 79 NAAN | |
| 373 # 80 NAAAN | |
| 374 # 81 SA(A)A | |
| 375 # 82 ACH2QH | |
| 376 # 83 QAAAA@1 | |
| 377 # 84 NH2 | |
| 378 # 85 CN(C)C | |
| 379 # 86 CH2QCH2 | |
| 380 # 87 X!A$A | |
| 381 # 88 S | |
| 382 # 89 OAAAO | |
| 383 # 90 QHAACH2A | |
| 384 # 91 QHAAACH2A | |
| 385 # 92 OC(N)C | |
| 386 # 93 QCH3 | |
| 387 # 94 QN | |
| 388 # 95 NAAO | |
| 389 # 96 5M RING | |
| 390 # 97 NAAAO | |
| 391 # 98 QAAAAA@1 | |
| 392 # 99 C=C | |
| 393 # 100 ACH2N | |
| 394 # 101 8M RING | |
| 395 # 102 QO | |
| 396 # 103 CL | |
| 397 # 104 QHACH2A | |
| 398 # 105 A$A($A)$A | |
| 399 # 106 QA(Q)Q | |
| 400 # 107 XA(A)A | |
| 401 # 108 CH3AAACH2A | |
| 402 # 109 ACH2O | |
| 403 # 110 NCO | |
| 404 # 111 NACH2A | |
| 405 # 112 AA(A)(A)A | |
| 406 # 113 Onot%A%A | |
| 407 # 114 CH3CH2A | |
| 408 # 115 CH3ACH2A | |
| 409 # 116 CH3AACH2A | |
| 410 # 117 NAO | |
| 411 # 118 ACH2CH2A > 1 | |
| 412 # 119 N=A | |
| 413 # 120 HETEROCYCLIC ATOM > 1 (&...) | |
| 414 # 121 N HETEROCYCLE | |
| 415 # 122 AN(A)A | |
| 416 # 123 OCO | |
| 417 # 124 QQ | |
| 418 # 125 AROMATIC RING > 1 | |
| 419 # 126 A!O!A | |
| 420 # 127 A$A!O > 1 (&...) | |
| 421 # 128 ACH2AAACH2A | |
| 422 # 129 ACH2AACH2A | |
| 423 # 130 QQ > 1 (&...) | |
| 424 # 131 QH > 1 | |
| 425 # 132 OACH2A | |
| 426 # 133 A$A!N | |
| 427 # 134 X (HALOGEN) | |
| 428 # 135 Nnot%A%A | |
| 429 # 136 O=A > 1 | |
| 430 # 137 HETEROCYCLE | |
| 431 # 138 QCH2A > 1 (&...) | |
| 432 # 139 OH | |
| 433 # 140 O > 3 (&...) | |
| 434 # 141 CH3 > 2 (&...) | |
| 435 # 142 N > 1 | |
| 436 # 143 A$A!O | |
| 437 # 144 Anot%A%Anot%A | |
| 438 # 145 6M RING > 1 | |
| 439 # 146 O > 2 | |
| 440 # 147 ACH2CH2A | |
| 441 # 148 AQ(A)A | |
| 442 # 149 CH3 > 1 | |
| 443 # 150 A!A$A!A | |
| 444 # 151 NH | |
| 445 # 152 OC(C)C | |
| 446 # 153 QCH2A | |
| 447 # 154 C=O | |
| 448 # 155 A!CH2!A | |
| 449 # 156 NA(A)A | |
| 450 # 157 C-O | |
| 451 # 158 C-N | |
| 452 # 159 O > 1 | |
| 453 # 160 CH3 | |
| 454 # 161 N | |
| 455 # 162 AROMATIC | |
| 456 # 163 6M RING | |
| 457 # 164 O | |
| 458 # 165 RING | |
| 459 # 166 FRAGMENTS | |
| 460 # | |
| 461 sub _GenerateMACCS166Keys { | |
| 462 my($This) = @_; | |
| 463 my($KeyNum, $KeyIndex, $MethodName, $KeyValue, $SkipPosCheck); | |
| 464 | |
| 465 $SkipPosCheck = 1; | |
| 466 | |
| 467 # Generate and set key values... | |
| 468 KEYNUM: for $KeyNum (1 .. 166) { | |
| 469 $MethodName = "_Generate166KeySetKey${KeyNum}"; | |
| 470 $KeyValue = $This->$MethodName(); | |
| 471 | |
| 472 if (!$KeyValue) { | |
| 473 next KEYNUM; | |
| 474 } | |
| 475 $KeyIndex = $KeyNum - 1; | |
| 476 if ($This->{KeyBits}) { | |
| 477 $This->{FingerprintsBitVector}->SetBit($KeyIndex, $SkipPosCheck); | |
| 478 } | |
| 479 else { | |
| 480 $This->{FingerprintsVector}->SetValue($KeyIndex, $KeyValue, $SkipPosCheck); | |
| 481 } | |
| 482 } | |
| 483 | |
| 484 # Add key labels for MACCSKeyCount... | |
| 485 if (!$This->{KeyBits}) { | |
| 486 $This->_SetMACCSKeyCountValueIDs(); | |
| 487 } | |
| 488 | |
| 489 return $This; | |
| 490 } | |
| 491 | |
| 492 # Generate MDL MACCS 322 keys... | |
| 493 # | |
| 494 # MDL MACCS 322 key set is defined in tables 1, 2 and 3 by: Joseph L. Durant; Burton A. Leland; | |
| 495 # Douglas R. Henry; James G. Nourse. Reoptimization of MDL Keys for Use in Drug Discovery [ Ref. 46 ]. | |
| 496 # | |
| 497 # Atom symbols: | |
| 498 # | |
| 499 # A : Any valid perodic table element symbol | |
| 500 # Q : Hetro atoms; any non-C or non-H atom | |
| 501 # X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I | |
| 502 # Z is neither defined nor used | |
| 503 # | |
| 504 # Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In | |
| 505 # order to keep the definition of 322 keys consistent with the published definitions, the symbol X is | |
| 506 # used to imply "others" atoms, but it's internally mapped to symbol X as defined for 166 keys | |
| 507 # during the generation of key values. | |
| 508 # | |
| 509 # The keys include: | |
| 510 # | |
| 511 # o 26 atom properties of type P, as listed in Table 1 | |
| 512 # o 32 one-atom environments, as listed in Table 3 | |
| 513 # o 264 atom-bond-atom combinations listed in Table 4 | |
| 514 # | |
| 515 # Total number of keys in three tables: 322 | |
| 516 # | |
| 517 # Removal of two rare properties in Table 1 number 21 and 22 results in a 320 keyset. | |
| 518 # | |
| 519 # Atom properties-based keys (26): | |
| 520 # | |
| 521 # Index Description | |
| 522 # 1 A(AAA) or AA(A)A - atom with at least three neighbors | |
| 523 # 2 Q - heteroatom | |
| 524 # 3 Anot%not-A - atom involved in one or more multiple bonds, not aromatic | |
| 525 # 4 A(AAAA) or AA(A)(A)A - atom with at least four neighbors | |
| 526 # 5 A(QQ) or QA(Q) - atom with at least two heteroatom neighbors | |
| 527 # 6 A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors | |
| 528 # 7 QH - heteroatom with at least one hydrogen attached | |
| 529 # 8 CH2(AA) or ACH2A - carbon with at least two single bonds and at least two hydrogens attached | |
| 530 # 9 CH3(A) or ACH3 - carbon with at least one single bond and at least three hydrogens attached | |
| 531 # 10 Halogen | |
| 532 # 11 A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds | |
| 533 # 12 AAAAAA@1 > 2 - atom is in at least two different six-membered rings | |
| 534 # 13 A($A$A$A) or A$A($A)$A - atom has more than two ring bonds | |
| 535 # 14 A$A!A$A - atom is at a ring/chain boundary. When a comparison is done | |
| 536 # with another atom the path passes through the chain bond. | |
| 537 # 15 Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. When a | |
| 538 # comparison is done with another atom the path | |
| 539 # passes through the aromatic bond. | |
| 540 # 16 A!A!A - atom with more than one chain bond | |
| 541 # 17 A!A$A!A - atom is at a ring/chain boundary. When a comparison is done | |
| 542 # with another atom the path passes through the ring bond. | |
| 543 # 18 A%Anot%A%A - atom is at an aromatic/nonaromatic boundary. When a | |
| 544 # comparison is done with another atom the | |
| 545 # path passes through the nonaromatic bond. | |
| 546 # 19 HETEROCYCLE - atom is a heteroatom in a ring. | |
| 547 # 20 rare properties: atom with five or more neighbors, atom in | |
| 548 # four or more rings, or atom types other than | |
| 549 # H, C, N, O, S, F, Cl, Br, or I | |
| 550 # 21 rare properties: atom has a charge, is an isotope, has two or | |
| 551 # more multiple bonds, or has a triple bond. | |
| 552 # 22 N - nitrogen | |
| 553 # 23 S - sulfur | |
| 554 # 24 O - oxygen | |
| 555 # 25 A(AA)A(A)A(AA) - atom has two neighbors, each with three or more neighbors | |
| 556 # (including the central atom). | |
| 557 # 26 CHACH2 - atom has two hydrocarbon (CH2) neighbors | |
| 558 # | |
| 559 # | |
| 560 # Atomic environments properties-based keys (32): | |
| 561 # | |
| 562 # Index Key Description | |
| 563 # 27 C(CC) | |
| 564 # 28 C(CCC) | |
| 565 # 29 C(CN) | |
| 566 # 30 C(CCN) | |
| 567 # 31 C(NN) | |
| 568 # 32 C(NNC) | |
| 569 # 33 C(NNN) | |
| 570 # 34 C(CO) | |
| 571 # 35 C(CCO) | |
| 572 # 36 C(NO) | |
| 573 # 37 C(NCO) | |
| 574 # 38 C(NNO) | |
| 575 # 39 C(OO) | |
| 576 # 40 C(COO) | |
| 577 # 41 C(NOO) | |
| 578 # 42 C(OOO) | |
| 579 # 43 Q(CC) | |
| 580 # 44 Q(CCC) | |
| 581 # 45 Q(CN) | |
| 582 # 46 Q(CCN) | |
| 583 # 47 Q(NN) | |
| 584 # 48 Q(CNN) | |
| 585 # 49 Q(NNN) | |
| 586 # 50 Q(CO) | |
| 587 # 51 Q(CCO) | |
| 588 # 52 Q(NO) | |
| 589 # 53 Q(CNO) | |
| 590 # 54 Q(NNO) | |
| 591 # 55 Q(OO) | |
| 592 # 56 Q(COO) | |
| 593 # 57 Q(NOO) | |
| 594 # 58 Q(OOO) | |
| 595 # | |
| 596 # Note: The first symbol is the central atom, with atoms bonded to the | |
| 597 # central atom listed in parentheses. Q is any non-C, non-H atom. If | |
| 598 # only two atoms are in parentheses, there is no implication concerning | |
| 599 # the other atoms bonded to the central atom. | |
| 600 # | |
| 601 # Atom-Bond-Atom properties-based keys: (264) | |
| 602 # | |
| 603 # Index Key Description | |
| 604 # 59 C-C | |
| 605 # 60 C-N | |
| 606 # 61 C-O | |
| 607 # 62 C-S | |
| 608 # 63 C-Cl | |
| 609 # 64 C-P | |
| 610 # 65 C-F | |
| 611 # 66 C-Br | |
| 612 # 67 C-Si | |
| 613 # 68 C-I | |
| 614 # 69 C-X | |
| 615 # 70 N-N | |
| 616 # 71 N-O | |
| 617 # 72 N-S | |
| 618 # 73 N-Cl | |
| 619 # 74 N-P | |
| 620 # 75 N-F | |
| 621 # 76 N-Br | |
| 622 # 77 N-Si | |
| 623 # 78 N-I | |
| 624 # 79 N-X | |
| 625 # 80 O-O | |
| 626 # 81 O-S | |
| 627 # 82 O-Cl | |
| 628 # 83 O-P | |
| 629 # 84 O-F | |
| 630 # 85 O-Br | |
| 631 # 86 O-Si | |
| 632 # 87 O-I | |
| 633 # 88 O-X | |
| 634 # 89 S-S | |
| 635 # 90 S-Cl | |
| 636 # 91 S-P | |
| 637 # 92 S-F | |
| 638 # 93 S-Br | |
| 639 # 94 S-Si | |
| 640 # 95 S-I | |
| 641 # 96 S-X | |
| 642 # 97 Cl-Cl | |
| 643 # 98 Cl-P | |
| 644 # 99 Cl-F | |
| 645 # 100 Cl-Br | |
| 646 # 101 Cl-Si | |
| 647 # 102 Cl-I | |
| 648 # 103 Cl-X | |
| 649 # 104 P-P | |
| 650 # 105 P-F | |
| 651 # 106 P-Br | |
| 652 # 107 P-Si | |
| 653 # 108 P-I | |
| 654 # 109 P-X | |
| 655 # 110 F-F | |
| 656 # 111 F-Br | |
| 657 # 112 F-Si | |
| 658 # 113 F-I | |
| 659 # 114 F-X | |
| 660 # 115 Br-Br | |
| 661 # 116 Br-Si | |
| 662 # 117 Br-I | |
| 663 # 118 Br-X | |
| 664 # 119 Si-Si | |
| 665 # 120 Si-I | |
| 666 # 121 Si-X | |
| 667 # 122 I-I | |
| 668 # 123 I-X | |
| 669 # 124 X-X | |
| 670 # 125 C=C | |
| 671 # 126 C=N | |
| 672 # 127 C=O | |
| 673 # 128 C=S | |
| 674 # 129 C=Cl | |
| 675 # 130 C=P | |
| 676 # 131 C=F | |
| 677 # 132 C=Br | |
| 678 # 133 C=Si | |
| 679 # 134 C=I | |
| 680 # 135 C=X | |
| 681 # 136 N=N | |
| 682 # 137 N=O | |
| 683 # 138 N=S | |
| 684 # 139 N=Cl | |
| 685 # 140 N=P | |
| 686 # 141 N=F | |
| 687 # 142 N=Br | |
| 688 # 143 N=Si | |
| 689 # 144 N=I | |
| 690 # 145 N=X | |
| 691 # 146 O=O | |
| 692 # 147 O=S | |
| 693 # 148 O=Cl | |
| 694 # 149 O=P | |
| 695 # 150 O=F | |
| 696 # 151 O=Br | |
| 697 # 152 O=Si | |
| 698 # 153 O=I | |
| 699 # 154 O=X | |
| 700 # 155 S=S | |
| 701 # 156 S=Cl | |
| 702 # 157 S=P | |
| 703 # 158 S=F | |
| 704 # 159 S=Br | |
| 705 # 160 S=Si | |
| 706 # 161 S=I | |
| 707 # 162 S=X | |
| 708 # 163 Cl=Cl | |
| 709 # 164 Cl=P | |
| 710 # 165 Cl=F | |
| 711 # 166 Cl=Br | |
| 712 # 167 Cl=Si | |
| 713 # 168 Cl=I | |
| 714 # 169 Cl=X | |
| 715 # 170 P=P | |
| 716 # 171 P=F | |
| 717 # 172 P=Br | |
| 718 # 173 P=Si | |
| 719 # 174 P=I | |
| 720 # 175 P=X | |
| 721 # 176 F=F | |
| 722 # 177 F=Br | |
| 723 # 178 F=Si | |
| 724 # 179 F=I | |
| 725 # 180 F=X | |
| 726 # 181 Br=Br | |
| 727 # 182 Br=Si | |
| 728 # 183 Br=I | |
| 729 # 184 Br=X | |
| 730 # 185 Si=Si | |
| 731 # 186 Si=I | |
| 732 # 187 Si=X | |
| 733 # 188 I=I | |
| 734 # 189 I=X | |
| 735 # 190 X=X | |
| 736 # 191 C#C | |
| 737 # 192 C#N | |
| 738 # 193 C#O | |
| 739 # 194 C#S | |
| 740 # 195 C#Cl | |
| 741 # 196 C#P | |
| 742 # 197 C#F | |
| 743 # 198 C#Br | |
| 744 # 199 C#Si | |
| 745 # 200 C#I | |
| 746 # 201 C#X | |
| 747 # 202 N#N | |
| 748 # 203 N#O | |
| 749 # 204 N#S | |
| 750 # 205 N#Cl | |
| 751 # 206 N#P | |
| 752 # 207 N#F | |
| 753 # 208 N#Br | |
| 754 # 209 N#Si | |
| 755 # 210 N#I | |
| 756 # 211 N#X | |
| 757 # 212 O#O | |
| 758 # 213 O#S | |
| 759 # 214 O#Cl | |
| 760 # 215 O#P | |
| 761 # 216 O#F | |
| 762 # 217 O#Br | |
| 763 # 218 O#Si | |
| 764 # 219 O#I | |
| 765 # 220 O#X | |
| 766 # 221 S#S | |
| 767 # 222 S#Cl | |
| 768 # 223 S#P | |
| 769 # 224 S#F | |
| 770 # 225 S#Br | |
| 771 # 226 S#Si | |
| 772 # 227 S#I | |
| 773 # 228 S#X | |
| 774 # 229 Cl#Cl | |
| 775 # 230 Cl#P | |
| 776 # 231 Cl#F | |
| 777 # 232 Cl#Br | |
| 778 # 233 Cl#Si | |
| 779 # 234 Cl#I | |
| 780 # 235 Cl#X | |
| 781 # 236 P#P | |
| 782 # 237 P#F | |
| 783 # 238 P#Br | |
| 784 # 239 P#Si | |
| 785 # 240 P#I | |
| 786 # 241 P#X | |
| 787 # 242 F#F | |
| 788 # 243 F#Br | |
| 789 # 244 F#Si | |
| 790 # 245 F#I | |
| 791 # 246 F#X | |
| 792 # 247 Br#Br | |
| 793 # 248 Br#Si | |
| 794 # 249 Br#I | |
| 795 # 250 Br#X | |
| 796 # 251 Si#Si | |
| 797 # 252 Si#I | |
| 798 # 253 Si#X | |
| 799 # 254 I#I | |
| 800 # 255 I#X | |
| 801 # 256 X#X | |
| 802 # 257 C$C | |
| 803 # 258 C$N | |
| 804 # 259 C$O | |
| 805 # 260 C$S | |
| 806 # 261 C$Cl | |
| 807 # 262 C$P | |
| 808 # 263 C$F | |
| 809 # 264 C$Br | |
| 810 # 265 C$Si | |
| 811 # 266 C$I | |
| 812 # 267 C$X | |
| 813 # 268 N$N | |
| 814 # 269 N$O | |
| 815 # 270 N$S | |
| 816 # 271 N$Cl | |
| 817 # 272 N$P | |
| 818 # 273 N$F | |
| 819 # 274 N$Br | |
| 820 # 275 N$Si | |
| 821 # 276 N$I | |
| 822 # 277 N$X | |
| 823 # 278 O$O | |
| 824 # 279 O$S | |
| 825 # 280 O$Cl | |
| 826 # 281 O$P | |
| 827 # 282 O$F | |
| 828 # 283 O$Br | |
| 829 # 284 O$Si | |
| 830 # 285 O$I | |
| 831 # 286 O$X | |
| 832 # 287 S$S | |
| 833 # 288 S$Cl | |
| 834 # 289 S$P | |
| 835 # 290 S$F | |
| 836 # 291 S$Br | |
| 837 # 292 S$Si | |
| 838 # 293 S$I | |
| 839 # 294 S$X | |
| 840 # 295 Cl$Cl | |
| 841 # 296 Cl$P | |
| 842 # 297 Cl$F | |
| 843 # 298 Cl$Br | |
| 844 # 299 Cl$Si | |
| 845 # 300 Cl$I | |
| 846 # 301 Cl$X | |
| 847 # 302 P$P | |
| 848 # 303 P$F | |
| 849 # 304 P$Br | |
| 850 # 305 P$Si | |
| 851 # 306 P$I | |
| 852 # 307 P$X | |
| 853 # 308 F$F | |
| 854 # 309 F$Br | |
| 855 # 310 F$Si | |
| 856 # 311 F$I | |
| 857 # 312 F$X | |
| 858 # 313 Br$Br | |
| 859 # 314 Br$Si | |
| 860 # 315 Br$I | |
| 861 # 316 Br$X | |
| 862 # 317 Si$Si | |
| 863 # 318 Si$I | |
| 864 # 319 Si$X | |
| 865 # 320 I$I | |
| 866 # 321 I$X | |
| 867 # 322 X$X | |
| 868 # | |
| 869 # Note: Instead of using '%' as rind bond as mentioned in the article [ Ref. 46 ], MayaChemTools | |
| 870 # used '$' as a symbol for ring bond to follow conventions used for MACCS 166 keys; the symbol '%' | |
| 871 # is used to indicate an aromatic query bond. | |
| 872 # | |
| 873 sub _GenerateMACCS322Keys { | |
| 874 my($This) = @_; | |
| 875 my($KeyNum, $KeyIndex, $MethodName, $KeyValue, $SkipPosCheck); | |
| 876 | |
| 877 $SkipPosCheck = 1; | |
| 878 | |
| 879 # Generate and set key values... | |
| 880 KEYNUM: for $KeyNum (1 .. 322) { | |
| 881 $MethodName = "_Generate322KeySetKey${KeyNum}"; | |
| 882 $KeyValue = $This->$MethodName(); | |
| 883 | |
| 884 if (!$KeyValue) { | |
| 885 next KEYNUM; | |
| 886 } | |
| 887 $KeyIndex = $KeyNum - 1; | |
| 888 if ($This->{KeyBits}) { | |
| 889 $This->{FingerprintsBitVector}->SetBit($KeyIndex, $SkipPosCheck); | |
| 890 } | |
| 891 else { | |
| 892 $This->{FingerprintsVector}->SetValue($KeyIndex, $KeyValue, $SkipPosCheck); | |
| 893 } | |
| 894 } | |
| 895 | |
| 896 # Add key labels for MACCSKeyCount... | |
| 897 if (!$This->{KeyBits}) { | |
| 898 $This->_SetMACCSKeyCountValueIDs(); | |
| 899 } | |
| 900 return $This; | |
| 901 } | |
| 902 | |
| 903 # Set MACCS key count value IDs for fingerprint vector. The value IDs labels format | |
| 904 # is: Key<KeyNum>. | |
| 905 # | |
| 906 # By default, no value IDs are set for fingerprint vector values. | |
| 907 # | |
| 908 sub _SetMACCSKeyCountValueIDs { | |
| 909 my($This) = @_; | |
| 910 | |
| 911 if (!$This->{FingerprintsVector}) { | |
| 912 return; | |
| 913 } | |
| 914 my(@ValueIDs); | |
| 915 | |
| 916 @ValueIDs = map { "Key$_"; } (1 .. $This->{Size}); | |
| 917 $This->{FingerprintsVector}->AddValueIDs(\@ValueIDs); | |
| 918 | |
| 919 return $This; | |
| 920 } | |
| 921 | |
| 922 ################################## | |
| 923 # | |
| 924 # Implementation of MDL MACCS 166 keys... | |
| 925 # | |
| 926 ################################## | |
| 927 | |
| 928 # Generate key 1 value as 1/0 indicating its presence/absence or count of its | |
| 929 # presence in a molecule. | |
| 930 # | |
| 931 # Key 1 description: ISOTOPE | |
| 932 # | |
| 933 sub _Generate166KeySetKey1 { | |
| 934 my($This) = @_; | |
| 935 my($Atom, $KeyValue); | |
| 936 | |
| 937 $KeyValue = 0; | |
| 938 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 939 if ($Atom->IsIsotope()) { | |
| 940 if ($This->{KeyBits}) { | |
| 941 $KeyValue = 1; | |
| 942 last ATOM; | |
| 943 } | |
| 944 $KeyValue++; | |
| 945 } | |
| 946 } | |
| 947 return $KeyValue; | |
| 948 } | |
| 949 | |
| 950 # Generate key 2 value as 1/0 indicating its presence/absence or count of its | |
| 951 # presence in a molecule. | |
| 952 # | |
| 953 # Key 2 description: 103 < ATOMIC NO. < 256 | |
| 954 # | |
| 955 sub _Generate166KeySetKey2 { | |
| 956 my($This) = @_; | |
| 957 my($Atom, $AtomicNumber, $KeyValue); | |
| 958 | |
| 959 $KeyValue = 0; | |
| 960 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 961 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 962 if ($AtomicNumber > 103 && $AtomicNumber < 256) { | |
| 963 if ($This->{KeyBits}) { | |
| 964 $KeyValue = 1; | |
| 965 last ATOM; | |
| 966 } | |
| 967 $KeyValue++; | |
| 968 } | |
| 969 } | |
| 970 return $KeyValue; | |
| 971 } | |
| 972 | |
| 973 # Generate key 3 value as 1/0 indicating its presence/absence or count of its | |
| 974 # presence in a molecule. | |
| 975 # | |
| 976 # Key 3 description: GROUP IVA,VA,VIA (GroupNumber: 14, 15, 16) PERIODS 4-6 (Ge...) | |
| 977 # | |
| 978 sub _Generate166KeySetKey3 { | |
| 979 my($This) = @_; | |
| 980 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber, $PeriodNumber); | |
| 981 | |
| 982 $KeyValue = 0; | |
| 983 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 984 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 985 if ($AtomicNumber) { | |
| 986 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 987 $PeriodNumber = PeriodicTable::GetElementPeriodNumber($AtomicNumber); | |
| 988 if ($PeriodNumber =~ /^(4|5|6)$/ && $GroupNumber =~ /^(14|15|16)$/) { | |
| 989 if ($This->{KeyBits}) { | |
| 990 $KeyValue = 1; | |
| 991 last ATOM; | |
| 992 } | |
| 993 $KeyValue++; | |
| 994 } | |
| 995 } | |
| 996 } | |
| 997 return $KeyValue; | |
| 998 } | |
| 999 | |
| 1000 # Generate key 4 value as 1/0 indicating its presence/absence or count of its | |
| 1001 # presence in a molecule. | |
| 1002 # | |
| 1003 # Key 4 description: ACTINIDE | |
| 1004 # | |
| 1005 sub _Generate166KeySetKey4 { | |
| 1006 my($This) = @_; | |
| 1007 my($Atom, $AtomicNumber, $KeyValue); | |
| 1008 | |
| 1009 $KeyValue = 0; | |
| 1010 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1011 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1012 if ($AtomicNumber >= 89 && $AtomicNumber <= 103) { | |
| 1013 if ($This->{KeyBits}) { | |
| 1014 $KeyValue = 1; | |
| 1015 last ATOM; | |
| 1016 } | |
| 1017 $KeyValue++; | |
| 1018 } | |
| 1019 } | |
| 1020 return $KeyValue; | |
| 1021 } | |
| 1022 | |
| 1023 # Generate key 5 value as 1/0 indicating its presence/absence or count of its | |
| 1024 # presence in a molecule. | |
| 1025 # | |
| 1026 # Key 5 description: GROUP IIIB,IVB (Sc...) | |
| 1027 # | |
| 1028 sub _Generate166KeySetKey5 { | |
| 1029 my($This) = @_; | |
| 1030 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber); | |
| 1031 | |
| 1032 $KeyValue = 0; | |
| 1033 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1034 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1035 if ($AtomicNumber) { | |
| 1036 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 1037 if ($GroupNumber =~ /^(3|4)$/) { | |
| 1038 if ($This->{KeyBits}) { | |
| 1039 $KeyValue = 1; | |
| 1040 last ATOM; | |
| 1041 } | |
| 1042 $KeyValue++; | |
| 1043 } | |
| 1044 } | |
| 1045 } | |
| 1046 return $KeyValue; | |
| 1047 } | |
| 1048 | |
| 1049 # Generate key 6 value as 1/0 indicating its presence/absence or count of its | |
| 1050 # presence in a molecule. | |
| 1051 # | |
| 1052 # Key 6 description: LANTHANIDE | |
| 1053 # | |
| 1054 sub _Generate166KeySetKey6 { | |
| 1055 my($This) = @_; | |
| 1056 my($Atom, $AtomicNumber, $KeyValue); | |
| 1057 | |
| 1058 $KeyValue = 0; | |
| 1059 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1060 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1061 if ($AtomicNumber >= 57 && $AtomicNumber <= 71) { | |
| 1062 if ($This->{KeyBits}) { | |
| 1063 $KeyValue = 1; | |
| 1064 last ATOM; | |
| 1065 } | |
| 1066 $KeyValue++; | |
| 1067 } | |
| 1068 } | |
| 1069 return $KeyValue; | |
| 1070 } | |
| 1071 | |
| 1072 # Generate key 7 value as 1/0 indicating its presence/absence or count of its | |
| 1073 # presence in a molecule. | |
| 1074 # | |
| 1075 # Key 7 description: GROUP VB,VIB,VIIB (V...) | |
| 1076 # | |
| 1077 sub _Generate166KeySetKey7 { | |
| 1078 my($This) = @_; | |
| 1079 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber); | |
| 1080 | |
| 1081 $KeyValue = 0; | |
| 1082 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1083 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1084 if ($AtomicNumber) { | |
| 1085 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 1086 if ($GroupNumber =~ /^(5|6|7)$/) { | |
| 1087 if ($This->{KeyBits}) { | |
| 1088 $KeyValue = 1; | |
| 1089 last ATOM; | |
| 1090 } | |
| 1091 $KeyValue++; | |
| 1092 } | |
| 1093 } | |
| 1094 } | |
| 1095 return $KeyValue; | |
| 1096 } | |
| 1097 | |
| 1098 # Generate key 8 value as 1/0 indicating its presence/absence or count of its | |
| 1099 # presence in a molecule. | |
| 1100 # | |
| 1101 # Key 8 description: QAAA@1 | |
| 1102 # | |
| 1103 sub _Generate166KeySetKey8 { | |
| 1104 my($This) = @_; | |
| 1105 my($Atom, $KeyValue, $RingSize); | |
| 1106 | |
| 1107 $RingSize = 4; | |
| 1108 $KeyValue = 0; | |
| 1109 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1110 if ($This->_IsHeteroAtom($Atom) && $Atom->IsInRingOfSize($RingSize)) { | |
| 1111 if ($This->{KeyBits}) { | |
| 1112 $KeyValue = 1; | |
| 1113 last ATOM; | |
| 1114 } | |
| 1115 $KeyValue++; | |
| 1116 } | |
| 1117 } | |
| 1118 return $KeyValue; | |
| 1119 } | |
| 1120 | |
| 1121 # Generate key 9 value as 1/0 indicating its presence/absence or count of its | |
| 1122 # presence in a molecule. | |
| 1123 # | |
| 1124 # Key 9 description: GROUP VIII (Fe...) | |
| 1125 # | |
| 1126 sub _Generate166KeySetKey9 { | |
| 1127 my($This) = @_; | |
| 1128 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber); | |
| 1129 | |
| 1130 $KeyValue = 0; | |
| 1131 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1132 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1133 if ($AtomicNumber) { | |
| 1134 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 1135 if ($GroupNumber =~ /^(8|9|10)$/) { | |
| 1136 if ($This->{KeyBits}) { | |
| 1137 $KeyValue = 1; | |
| 1138 last ATOM; | |
| 1139 } | |
| 1140 $KeyValue++; | |
| 1141 } | |
| 1142 } | |
| 1143 } | |
| 1144 return $KeyValue; | |
| 1145 } | |
| 1146 | |
| 1147 # Generate key 10 value as 1/0 indicating its presence/absence or count of its | |
| 1148 # presence in a molecule. | |
| 1149 # | |
| 1150 # Key 10 description: GROUP IIA (ALKALINE EARTH) | |
| 1151 # | |
| 1152 sub _Generate166KeySetKey10 { | |
| 1153 my($This) = @_; | |
| 1154 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber); | |
| 1155 | |
| 1156 $KeyValue = 0; | |
| 1157 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1158 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1159 if ($AtomicNumber) { | |
| 1160 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 1161 if ($GroupNumber =~ /^2$/) { | |
| 1162 if ($This->{KeyBits}) { | |
| 1163 $KeyValue = 1; | |
| 1164 last ATOM; | |
| 1165 } | |
| 1166 $KeyValue++; | |
| 1167 } | |
| 1168 } | |
| 1169 } | |
| 1170 return $KeyValue; | |
| 1171 } | |
| 1172 | |
| 1173 # Generate key 11 value as 1/0 indicating its presence/absence or count of its | |
| 1174 # presence in a molecule. | |
| 1175 # | |
| 1176 # Key 11 description: 4M RING | |
| 1177 # | |
| 1178 sub _Generate166KeySetKey11 { | |
| 1179 my($This) = @_; | |
| 1180 my($Molecule, $KeyValue, $RingSize, $NumOfRings); | |
| 1181 | |
| 1182 $RingSize = 4; | |
| 1183 $Molecule = $This->GetMolecule(); | |
| 1184 $NumOfRings = $Molecule->GetNumOfRingsWithSize($RingSize); | |
| 1185 | |
| 1186 if ($This->{KeyBits}) { | |
| 1187 $KeyValue = $NumOfRings ? 1 : 0; | |
| 1188 } | |
| 1189 else { | |
| 1190 $KeyValue = $NumOfRings; | |
| 1191 } | |
| 1192 return $KeyValue; | |
| 1193 } | |
| 1194 | |
| 1195 # Generate key 12 value as 1/0 indicating its presence/absence or count of its | |
| 1196 # presence in a molecule. | |
| 1197 # | |
| 1198 # Key 12 description: GROUP IB,IIB (Cu...) | |
| 1199 # | |
| 1200 sub _Generate166KeySetKey12 { | |
| 1201 my($This) = @_; | |
| 1202 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber); | |
| 1203 | |
| 1204 $KeyValue = 0; | |
| 1205 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1206 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1207 if ($AtomicNumber) { | |
| 1208 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 1209 if ($GroupNumber =~ /^(11|12)$/) { | |
| 1210 if ($This->{KeyBits}) { | |
| 1211 $KeyValue = 1; | |
| 1212 last ATOM; | |
| 1213 } | |
| 1214 $KeyValue++; | |
| 1215 } | |
| 1216 } | |
| 1217 } | |
| 1218 return $KeyValue; | |
| 1219 } | |
| 1220 | |
| 1221 # Generate key 13 value as 1/0 indicating its presence/absence or count of its | |
| 1222 # presence in a molecule. | |
| 1223 # | |
| 1224 # Key 13 description: ON(C)C | |
| 1225 # | |
| 1226 sub _Generate166KeySetKey13 { | |
| 1227 my($This) = @_; | |
| 1228 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1229 | |
| 1230 $CentralAtomSymbol = 'N'; | |
| 1231 @NbrAtomSymbols = ('O', 'C', 'C'); | |
| 1232 @NbrBondSymbols = (undef, undef, undef); | |
| 1233 | |
| 1234 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1235 } | |
| 1236 | |
| 1237 # Generate key 14 value as 1/0 indicating its presence/absence or count of its | |
| 1238 # presence in a molecule. | |
| 1239 # | |
| 1240 # Key 14 description: S-S | |
| 1241 # | |
| 1242 sub _Generate166KeySetKey14 { | |
| 1243 my($This) = @_; | |
| 1244 my($BondOrder) = 1; | |
| 1245 | |
| 1246 return $This->_DetectBondKeys('S', 'S', $BondOrder); | |
| 1247 } | |
| 1248 | |
| 1249 # Generate key 15 value as 1/0 indicating its presence/absence or count of its | |
| 1250 # presence in a molecule. | |
| 1251 # | |
| 1252 # Key 15 description: OC(O)O | |
| 1253 # | |
| 1254 sub _Generate166KeySetKey15 { | |
| 1255 my($This) = @_; | |
| 1256 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1257 | |
| 1258 $CentralAtomSymbol = 'C'; | |
| 1259 @NbrAtomSymbols = ('O', 'O', 'O'); | |
| 1260 @NbrBondSymbols = (undef, undef, undef); | |
| 1261 | |
| 1262 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1263 } | |
| 1264 | |
| 1265 # Generate key 16 value as 1/0 indicating its presence/absence or count of its | |
| 1266 # presence in a molecule. | |
| 1267 # | |
| 1268 # Key 16 description: QAA@1 | |
| 1269 # | |
| 1270 sub _Generate166KeySetKey16 { | |
| 1271 my($This) = @_; | |
| 1272 my($Atom, $KeyValue, $RingSize); | |
| 1273 | |
| 1274 $RingSize = 3; | |
| 1275 $KeyValue = 0; | |
| 1276 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1277 if ($This->_IsHeteroAtom($Atom) && $Atom->IsInRingOfSize($RingSize)) { | |
| 1278 if ($This->{KeyBits}) { | |
| 1279 $KeyValue = 1; | |
| 1280 last ATOM; | |
| 1281 } | |
| 1282 $KeyValue++; | |
| 1283 } | |
| 1284 } | |
| 1285 return $KeyValue; | |
| 1286 } | |
| 1287 | |
| 1288 # Generate key 17 value as 1/0 indicating its presence/absence or count of its | |
| 1289 # presence in a molecule. | |
| 1290 # | |
| 1291 # Key 17 description: CTC | |
| 1292 # | |
| 1293 sub _Generate166KeySetKey17 { | |
| 1294 my($This) = @_; | |
| 1295 my($BondOrder) = 3; | |
| 1296 | |
| 1297 return $This->_DetectBondKeys('C', 'C', $BondOrder); | |
| 1298 } | |
| 1299 | |
| 1300 # Generate key 18 value as 1/0 indicating its presence/absence or count of its | |
| 1301 # presence in a molecule. | |
| 1302 # | |
| 1303 # Key 18 description: GROUP IIIA (B...) | |
| 1304 # | |
| 1305 sub _Generate166KeySetKey18 { | |
| 1306 my($This) = @_; | |
| 1307 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber); | |
| 1308 | |
| 1309 $KeyValue = 0; | |
| 1310 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1311 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1312 if ($AtomicNumber) { | |
| 1313 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 1314 if ($GroupNumber =~ /^13$/) { | |
| 1315 if ($This->{KeyBits}) { | |
| 1316 $KeyValue = 1; | |
| 1317 last ATOM; | |
| 1318 } | |
| 1319 $KeyValue++; | |
| 1320 } | |
| 1321 } | |
| 1322 } | |
| 1323 return $KeyValue; | |
| 1324 } | |
| 1325 | |
| 1326 # Generate key 19 value as 1/0 indicating its presence/absence or count of its | |
| 1327 # presence in a molecule. | |
| 1328 # | |
| 1329 # Key 19 description: 7M RING | |
| 1330 # | |
| 1331 sub _Generate166KeySetKey19 { | |
| 1332 my($This) = @_; | |
| 1333 my($Molecule, $KeyValue, $RingSize, $NumOfRings); | |
| 1334 | |
| 1335 $RingSize = 7; | |
| 1336 $Molecule = $This->GetMolecule(); | |
| 1337 $NumOfRings = $Molecule->GetNumOfRingsWithSize($RingSize); | |
| 1338 | |
| 1339 $KeyValue = 0; | |
| 1340 if ($NumOfRings) { | |
| 1341 $KeyValue = ($This->{KeyBits}) ? 1 : $NumOfRings; | |
| 1342 } | |
| 1343 return $KeyValue; | |
| 1344 } | |
| 1345 | |
| 1346 # Generate key 20 value as 1/0 indicating its presence/absence or count of its | |
| 1347 # presence in a molecule. | |
| 1348 # | |
| 1349 # Key 20 description: SI | |
| 1350 # | |
| 1351 sub _Generate166KeySetKey20 { | |
| 1352 my($This) = @_; | |
| 1353 | |
| 1354 return $This->_DetectAtomKeys('Si'); | |
| 1355 } | |
| 1356 | |
| 1357 # Generate key 21 value as 1/0 indicating its presence/absence or count of its | |
| 1358 # presence in a molecule. | |
| 1359 # | |
| 1360 # Key 21 description: C=C(Q)Q | |
| 1361 # | |
| 1362 sub _Generate166KeySetKey21 { | |
| 1363 my($This) = @_; | |
| 1364 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1365 | |
| 1366 $CentralAtomSymbol = 'C'; | |
| 1367 @NbrAtomSymbols = ('C', 'Q', 'Q'); | |
| 1368 @NbrBondSymbols = ('=', undef, undef); | |
| 1369 | |
| 1370 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1371 } | |
| 1372 | |
| 1373 # Generate key 22 value as 1/0 indicating its presence/absence or count of its | |
| 1374 # presence in a molecule. | |
| 1375 # | |
| 1376 # Key 22 description: 3M RING | |
| 1377 # | |
| 1378 sub _Generate166KeySetKey22 { | |
| 1379 my($This) = @_; | |
| 1380 my($Molecule, $KeyValue, $RingSize, $NumOfRings); | |
| 1381 | |
| 1382 $RingSize = 3; | |
| 1383 $Molecule = $This->GetMolecule(); | |
| 1384 $NumOfRings = $Molecule->GetNumOfRingsWithSize($RingSize); | |
| 1385 | |
| 1386 if ($This->{KeyBits}) { | |
| 1387 $KeyValue = $NumOfRings ? 1 : 0; | |
| 1388 } | |
| 1389 else { | |
| 1390 $KeyValue = $NumOfRings; | |
| 1391 } | |
| 1392 return $KeyValue; | |
| 1393 } | |
| 1394 | |
| 1395 # Generate key 23 value as 1/0 indicating its presence/absence or count of its | |
| 1396 # presence in a molecule. | |
| 1397 # | |
| 1398 # Key 23 description: NC(O)O | |
| 1399 # | |
| 1400 sub _Generate166KeySetKey23 { | |
| 1401 my($This) = @_; | |
| 1402 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1403 | |
| 1404 $CentralAtomSymbol = 'C'; | |
| 1405 @NbrAtomSymbols = ('N', 'O', 'O'); | |
| 1406 @NbrBondSymbols = (undef, undef, undef); | |
| 1407 | |
| 1408 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1409 } | |
| 1410 | |
| 1411 # Generate key 24 value as 1/0 indicating its presence/absence or count of its | |
| 1412 # presence in a molecule. | |
| 1413 # | |
| 1414 # Key 24 description: N-O | |
| 1415 # | |
| 1416 sub _Generate166KeySetKey24 { | |
| 1417 my($This) = @_; | |
| 1418 my($BondOrder) = 1; | |
| 1419 | |
| 1420 return $This->_DetectBondKeys('N', 'O', $BondOrder); | |
| 1421 } | |
| 1422 | |
| 1423 # Generate key 25 value as 1/0 indicating its presence/absence or count of its | |
| 1424 # presence in a molecule. | |
| 1425 # | |
| 1426 # Key 25 description: NC(N)N | |
| 1427 # | |
| 1428 sub _Generate166KeySetKey25 { | |
| 1429 my($This) = @_; | |
| 1430 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1431 | |
| 1432 $CentralAtomSymbol = 'C'; | |
| 1433 @NbrAtomSymbols = ('N', 'N', 'N'); | |
| 1434 @NbrBondSymbols = (undef, undef, undef); | |
| 1435 | |
| 1436 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1437 } | |
| 1438 | |
| 1439 # Generate key 26 value as 1/0 indicating its presence/absence or count of its | |
| 1440 # presence in a molecule. | |
| 1441 # | |
| 1442 # Key 26 description: C$=C($A)$A | |
| 1443 # | |
| 1444 sub _Generate166KeySetKey26 { | |
| 1445 my($This) = @_; | |
| 1446 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1447 | |
| 1448 $CentralAtomSymbol = 'C'; | |
| 1449 @NbrAtomSymbols = ('C', 'A', 'A'); | |
| 1450 @NbrBondSymbols = ('$=', '$', '$'); | |
| 1451 | |
| 1452 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1453 } | |
| 1454 | |
| 1455 # Generate key 27 value as 1/0 indicating its presence/absence or count of its | |
| 1456 # presence in a molecule. | |
| 1457 # | |
| 1458 # Key 27 description: I | |
| 1459 # | |
| 1460 sub _Generate166KeySetKey27 { | |
| 1461 my($This) = @_; | |
| 1462 | |
| 1463 return $This->_DetectAtomKeys('I'); | |
| 1464 } | |
| 1465 | |
| 1466 # Generate key 28 value as 1/0 indicating its presence/absence or count of its | |
| 1467 # presence in a molecule. | |
| 1468 # | |
| 1469 # Key 28 description: QCH2Q | |
| 1470 # | |
| 1471 sub _Generate166KeySetKey28 { | |
| 1472 my($This) = @_; | |
| 1473 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1474 | |
| 1475 $CentralAtomSymbol = 'C'; | |
| 1476 @NbrAtomSymbols = ('Q', 'Q'); | |
| 1477 @NbrBondSymbols = (undef, undef); | |
| 1478 $MinKeyCount = undef; | |
| 1479 $CentralAtomMinHydrogenCount = 2; | |
| 1480 | |
| 1481 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 1482 } | |
| 1483 | |
| 1484 # Generate key 29 value as 1/0 indicating its presence/absence or count of its | |
| 1485 # presence in a molecule. | |
| 1486 # | |
| 1487 # Key 29 description: P | |
| 1488 # | |
| 1489 sub _Generate166KeySetKey29 { | |
| 1490 my($This) = @_; | |
| 1491 | |
| 1492 return $This->_DetectAtomKeys('P'); | |
| 1493 } | |
| 1494 | |
| 1495 # Generate key 30 value as 1/0 indicating its presence/absence or count of its | |
| 1496 # presence in a molecule. | |
| 1497 # | |
| 1498 # Key 30 description: CQ(C)(C)A | |
| 1499 # | |
| 1500 sub _Generate166KeySetKey30 { | |
| 1501 my($This) = @_; | |
| 1502 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1503 | |
| 1504 $CentralAtomSymbol = 'Q'; | |
| 1505 @NbrAtomSymbols = ('C', 'C', 'C', 'A'); | |
| 1506 @NbrBondSymbols = (undef, undef, undef, undef); | |
| 1507 | |
| 1508 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1509 } | |
| 1510 | |
| 1511 # Generate key 31 value as 1/0 indicating its presence/absence or count of its | |
| 1512 # presence in a molecule. | |
| 1513 # | |
| 1514 # Key 31 description: QX | |
| 1515 # | |
| 1516 sub _Generate166KeySetKey31 { | |
| 1517 my($This) = @_; | |
| 1518 | |
| 1519 return $This->_DetectBondKeys('Q', 'X'); | |
| 1520 } | |
| 1521 | |
| 1522 # Generate key 32 value as 1/0 indicating its presence/absence or count of its | |
| 1523 # presence in a molecule. | |
| 1524 # | |
| 1525 # Key 32 description: CSN | |
| 1526 # | |
| 1527 sub _Generate166KeySetKey32 { | |
| 1528 my($This) = @_; | |
| 1529 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1530 | |
| 1531 $CentralAtomSymbol = 'S'; | |
| 1532 @NbrAtomSymbols = ('C', 'N'); | |
| 1533 @NbrBondSymbols = (undef, undef); | |
| 1534 | |
| 1535 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1536 } | |
| 1537 | |
| 1538 # Generate key 33 value as 1/0 indicating its presence/absence or count of its | |
| 1539 # presence in a molecule. | |
| 1540 # | |
| 1541 # Key 33 description: NS | |
| 1542 # | |
| 1543 sub _Generate166KeySetKey33 { | |
| 1544 my($This) = @_; | |
| 1545 | |
| 1546 return $This->_DetectBondKeys('N', 'S'); | |
| 1547 } | |
| 1548 | |
| 1549 # Generate key 34 value as 1/0 indicating its presence/absence or count of its | |
| 1550 # presence in a molecule. | |
| 1551 # | |
| 1552 # Key 34 description: CH2=A | |
| 1553 # | |
| 1554 sub _Generate166KeySetKey34 { | |
| 1555 my($This) = @_; | |
| 1556 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1557 | |
| 1558 $CentralAtomSymbol = 'C'; | |
| 1559 @NbrAtomSymbols = ('A'); | |
| 1560 @NbrBondSymbols = ('='); | |
| 1561 $MinKeyCount = undef; | |
| 1562 $CentralAtomMinHydrogenCount = 2; | |
| 1563 | |
| 1564 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 1565 } | |
| 1566 | |
| 1567 # Generate key 35 value as 1/0 indicating its presence/absence or count of its | |
| 1568 # presence in a molecule. | |
| 1569 # | |
| 1570 # Key 35 description: GROUP IA (ALKALI METAL) | |
| 1571 # | |
| 1572 sub _Generate166KeySetKey35 { | |
| 1573 my($This) = @_; | |
| 1574 my($Atom, $KeyValue, $AtomicNumber, $GroupNumber); | |
| 1575 | |
| 1576 $KeyValue = 0; | |
| 1577 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 1578 $AtomicNumber = $Atom->GetAtomicNumber(); | |
| 1579 if ($AtomicNumber) { | |
| 1580 $GroupNumber = PeriodicTable::GetElementGroupNumber($AtomicNumber); | |
| 1581 if ($GroupNumber =~ /^1$/) { | |
| 1582 if ($This->{KeyBits}) { | |
| 1583 $KeyValue = 1; | |
| 1584 last ATOM; | |
| 1585 } | |
| 1586 $KeyValue++; | |
| 1587 } | |
| 1588 } | |
| 1589 } | |
| 1590 return $KeyValue; | |
| 1591 } | |
| 1592 | |
| 1593 # Generate key 36 value as 1/0 indicating its presence/absence or count of its | |
| 1594 # presence in a molecule. | |
| 1595 # | |
| 1596 # Key 36 description: S HETEROCYCLE | |
| 1597 # | |
| 1598 sub _Generate166KeySetKey36 { | |
| 1599 my($This) = @_; | |
| 1600 my($MinKeyCount, $IsInRing) = (1, 1); | |
| 1601 | |
| 1602 return $This->_DetectAtomKeys('S', $MinKeyCount, $IsInRing); | |
| 1603 } | |
| 1604 | |
| 1605 # Generate key 37 value as 1/0 indicating its presence/absence or count of its | |
| 1606 # presence in a molecule. | |
| 1607 # | |
| 1608 # Key 37 description: NC(O)N | |
| 1609 # | |
| 1610 sub _Generate166KeySetKey37 { | |
| 1611 my($This) = @_; | |
| 1612 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1613 | |
| 1614 $CentralAtomSymbol = 'C'; | |
| 1615 @NbrAtomSymbols = ('N', 'O', 'N'); | |
| 1616 @NbrBondSymbols = (undef, undef, undef); | |
| 1617 | |
| 1618 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1619 } | |
| 1620 | |
| 1621 # Generate key 38 value as 1/0 indicating its presence/absence or count of its | |
| 1622 # presence in a molecule. | |
| 1623 # | |
| 1624 # Key 38 description: NC(C)N | |
| 1625 # | |
| 1626 sub _Generate166KeySetKey38 { | |
| 1627 my($This) = @_; | |
| 1628 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1629 | |
| 1630 $CentralAtomSymbol = 'C'; | |
| 1631 @NbrAtomSymbols = ('N', 'C', 'N'); | |
| 1632 @NbrBondSymbols = (undef, undef, undef); | |
| 1633 | |
| 1634 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1635 } | |
| 1636 | |
| 1637 # Generate key 39 value as 1/0 indicating its presence/absence or count of its | |
| 1638 # presence in a molecule. | |
| 1639 # | |
| 1640 # Key 39 description: OS(O)O | |
| 1641 # | |
| 1642 sub _Generate166KeySetKey39 { | |
| 1643 my($This) = @_; | |
| 1644 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1645 | |
| 1646 $CentralAtomSymbol = 'S'; | |
| 1647 @NbrAtomSymbols = ('O', 'O', 'O'); | |
| 1648 @NbrBondSymbols = (undef, undef, undef); | |
| 1649 | |
| 1650 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1651 } | |
| 1652 | |
| 1653 # Generate key 40 value as 1/0 indicating its presence/absence or count of its | |
| 1654 # presence in a molecule. | |
| 1655 # | |
| 1656 # Key 40 description: S-O | |
| 1657 # | |
| 1658 sub _Generate166KeySetKey40 { | |
| 1659 my($This) = @_; | |
| 1660 my($BondOrder) = 1; | |
| 1661 | |
| 1662 return $This->_DetectBondKeys('S', 'O', $BondOrder); | |
| 1663 } | |
| 1664 | |
| 1665 # Generate key 41 value as 1/0 indicating its presence/absence or count of its | |
| 1666 # presence in a molecule. | |
| 1667 # | |
| 1668 # Key 41 description: CTN | |
| 1669 # | |
| 1670 sub _Generate166KeySetKey41 { | |
| 1671 my($This) = @_; | |
| 1672 my($BondOrder) = 3; | |
| 1673 | |
| 1674 return $This->_DetectBondKeys('C', 'N', $BondOrder); | |
| 1675 } | |
| 1676 | |
| 1677 # Generate key 42 value as 1/0 indicating its presence/absence or count of its | |
| 1678 # presence in a molecule. | |
| 1679 # | |
| 1680 # Key 42 description: F | |
| 1681 # | |
| 1682 sub _Generate166KeySetKey42 { | |
| 1683 my($This) = @_; | |
| 1684 | |
| 1685 return $This->_DetectAtomKeys('F'); | |
| 1686 } | |
| 1687 | |
| 1688 # Generate key 43 value as 1/0 indicating its presence/absence or count of its | |
| 1689 # presence in a molecule. | |
| 1690 # | |
| 1691 # Key 43 description: QHAQH | |
| 1692 # | |
| 1693 sub _Generate166KeySetKey43 { | |
| 1694 my($This) = @_; | |
| 1695 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols, @NbrAtomMinHydrogenCount); | |
| 1696 | |
| 1697 $CentralAtomSymbol = 'A'; | |
| 1698 $CentralAtomMinHydrogenCount = undef; | |
| 1699 | |
| 1700 @NbrAtomSymbols = ('Q', 'Q'); | |
| 1701 @NbrBondSymbols = (undef, undef); | |
| 1702 @NbrAtomMinHydrogenCount = (1, 1); | |
| 1703 | |
| 1704 $MinKeyCount = undef; | |
| 1705 | |
| 1706 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount, \@NbrAtomMinHydrogenCount); | |
| 1707 } | |
| 1708 | |
| 1709 # Generate key 44 value as 1/0 indicating its presence/absence or count of its | |
| 1710 # presence in a molecule. | |
| 1711 # | |
| 1712 # Key 44 description: OTHER | |
| 1713 # | |
| 1714 sub _Generate166KeySetKey44 { | |
| 1715 my($This) = @_; | |
| 1716 | |
| 1717 return $This->_DetectAtomKeys('Z'); | |
| 1718 } | |
| 1719 | |
| 1720 # Generate key 45 value as 1/0 indicating its presence/absence or count of its | |
| 1721 # presence in a molecule. | |
| 1722 # | |
| 1723 # Key 45 description: C=CN | |
| 1724 # | |
| 1725 sub _Generate166KeySetKey45 { | |
| 1726 my($This) = @_; | |
| 1727 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1728 | |
| 1729 $CentralAtomSymbol = 'C'; | |
| 1730 @NbrAtomSymbols = ('C', 'N'); | |
| 1731 @NbrBondSymbols = ('=', undef); | |
| 1732 | |
| 1733 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1734 } | |
| 1735 | |
| 1736 # Generate key 46 value as 1/0 indicating its presence/absence or count of its | |
| 1737 # presence in a molecule. | |
| 1738 # | |
| 1739 # Key 46 description: BR | |
| 1740 # | |
| 1741 sub _Generate166KeySetKey46 { | |
| 1742 my($This) = @_; | |
| 1743 | |
| 1744 return $This->_DetectAtomKeys('Br'); | |
| 1745 } | |
| 1746 | |
| 1747 # Generate key 47 value as 1/0 indicating its presence/absence or count of its | |
| 1748 # presence in a molecule. | |
| 1749 # | |
| 1750 # Key 47 description: SAN | |
| 1751 # | |
| 1752 sub _Generate166KeySetKey47 { | |
| 1753 my($This) = @_; | |
| 1754 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1755 | |
| 1756 $CentralAtomSymbol = 'A'; | |
| 1757 @NbrAtomSymbols = ('S', 'N'); | |
| 1758 @NbrBondSymbols = (undef, undef); | |
| 1759 | |
| 1760 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1761 } | |
| 1762 | |
| 1763 # Generate key 48 value as 1/0 indicating its presence/absence or count of its | |
| 1764 # presence in a molecule. | |
| 1765 # | |
| 1766 # Key 48 description: OQ(O)O | |
| 1767 # | |
| 1768 sub _Generate166KeySetKey48 { | |
| 1769 my($This) = @_; | |
| 1770 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1771 | |
| 1772 $CentralAtomSymbol = 'Q'; | |
| 1773 @NbrAtomSymbols = ('O', 'O', 'O'); | |
| 1774 @NbrBondSymbols = (undef, undef, undef); | |
| 1775 | |
| 1776 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1777 } | |
| 1778 | |
| 1779 # Generate key 49 value as 1/0 indicating its presence/absence or count of its | |
| 1780 # presence in a molecule. | |
| 1781 # | |
| 1782 # Key 49 description: CHARGE | |
| 1783 # | |
| 1784 sub _Generate166KeySetKey49 { | |
| 1785 my($This) = @_; | |
| 1786 my($Molecule, $KeyValue); | |
| 1787 | |
| 1788 $Molecule = $This->GetMolecule(); | |
| 1789 $KeyValue = $Molecule->GetFormalCharge() ? 1 : 0; | |
| 1790 | |
| 1791 return $KeyValue; | |
| 1792 } | |
| 1793 | |
| 1794 # Generate key 50 value as 1/0 indicating its presence/absence or count of its | |
| 1795 # presence in a molecule. | |
| 1796 # | |
| 1797 # Key 50 description: C=C(C)C | |
| 1798 # | |
| 1799 sub _Generate166KeySetKey50 { | |
| 1800 my($This) = @_; | |
| 1801 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1802 | |
| 1803 $CentralAtomSymbol = 'C'; | |
| 1804 @NbrAtomSymbols = ('C', 'C', 'C'); | |
| 1805 @NbrBondSymbols = ('=', undef, undef); | |
| 1806 | |
| 1807 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1808 } | |
| 1809 | |
| 1810 # Generate key 51 value as 1/0 indicating its presence/absence or count of its | |
| 1811 # presence in a molecule. | |
| 1812 # | |
| 1813 # Key 51 description: CSO | |
| 1814 # | |
| 1815 sub _Generate166KeySetKey51 { | |
| 1816 my($This) = @_; | |
| 1817 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1818 | |
| 1819 $CentralAtomSymbol = 'S'; | |
| 1820 @NbrAtomSymbols = ('C', 'O'); | |
| 1821 @NbrBondSymbols = (undef, undef); | |
| 1822 | |
| 1823 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1824 } | |
| 1825 | |
| 1826 # Generate key 52 value as 1/0 indicating its presence/absence or count of its | |
| 1827 # presence in a molecule. | |
| 1828 # | |
| 1829 # Key 52 description: NN | |
| 1830 # | |
| 1831 sub _Generate166KeySetKey52 { | |
| 1832 my($This) = @_; | |
| 1833 | |
| 1834 return $This->_DetectBondKeys('N', 'N'); | |
| 1835 } | |
| 1836 | |
| 1837 # Generate key 53 value as 1/0 indicating its presence/absence or count of its | |
| 1838 # presence in a molecule. | |
| 1839 # | |
| 1840 # Key 53 description: QHAAAQH | |
| 1841 # | |
| 1842 sub _Generate166KeySetKey53 { | |
| 1843 my($This) = @_; | |
| 1844 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 1845 | |
| 1846 @CentralAtomsSymbols = ('Q', 'A', 'A', 'A', 'Q'); | |
| 1847 @CentralAtomsBondSymbols = (undef, undef, undef, undef); | |
| 1848 @CentralAtomsMinHydrogenCount = (1, undef, undef, undef, 1); | |
| 1849 | |
| 1850 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 1851 } | |
| 1852 | |
| 1853 # Generate key 54 value as 1/0 indicating its presence/absence or count of its | |
| 1854 # presence in a molecule. | |
| 1855 # | |
| 1856 # Key 54 description: QHAAQH | |
| 1857 # | |
| 1858 sub _Generate166KeySetKey54 { | |
| 1859 my($This) = @_; | |
| 1860 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 1861 | |
| 1862 @CentralAtomsSymbols = ('Q', 'A', 'A', 'Q'); | |
| 1863 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 1864 @CentralAtomsMinHydrogenCount = (1, undef, undef, 1); | |
| 1865 | |
| 1866 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 1867 } | |
| 1868 | |
| 1869 # Generate key 55 value as 1/0 indicating its presence/absence or count of its | |
| 1870 # presence in a molecule. | |
| 1871 # | |
| 1872 # Key 55 description: OSO | |
| 1873 # | |
| 1874 sub _Generate166KeySetKey55 { | |
| 1875 my($This) = @_; | |
| 1876 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1877 | |
| 1878 $CentralAtomSymbol = 'S'; | |
| 1879 @NbrAtomSymbols = ('O', 'O'); | |
| 1880 @NbrBondSymbols = (undef, undef); | |
| 1881 | |
| 1882 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1883 } | |
| 1884 | |
| 1885 # Generate key 56 value as 1/0 indicating its presence/absence or count of its | |
| 1886 # presence in a molecule. | |
| 1887 # | |
| 1888 # Key 56 description: ON(O)C | |
| 1889 # | |
| 1890 sub _Generate166KeySetKey56 { | |
| 1891 my($This) = @_; | |
| 1892 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1893 | |
| 1894 $CentralAtomSymbol = 'N'; | |
| 1895 @NbrAtomSymbols = ('O', 'O', 'C'); | |
| 1896 @NbrBondSymbols = (undef, undef, undef); | |
| 1897 | |
| 1898 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1899 } | |
| 1900 | |
| 1901 # Generate key 57 value as 1/0 indicating its presence/absence or count of its | |
| 1902 # presence in a molecule. | |
| 1903 # | |
| 1904 # Key 57 description: O HETEROCYCLE | |
| 1905 # | |
| 1906 sub _Generate166KeySetKey57 { | |
| 1907 my($This) = @_; | |
| 1908 my($MinKeyCount, $IsInRing) = (undef, 1); | |
| 1909 | |
| 1910 return $This->_DetectAtomKeys('O', $MinKeyCount, $IsInRing); | |
| 1911 } | |
| 1912 | |
| 1913 # Generate key 58 value as 1/0 indicating its presence/absence or count of its | |
| 1914 # presence in a molecule. | |
| 1915 # | |
| 1916 # Key 58 description: QSQ | |
| 1917 # | |
| 1918 sub _Generate166KeySetKey58 { | |
| 1919 my($This) = @_; | |
| 1920 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1921 | |
| 1922 $CentralAtomSymbol = 'S'; | |
| 1923 @NbrAtomSymbols = ('Q', 'Q'); | |
| 1924 @NbrBondSymbols = (undef, undef); | |
| 1925 | |
| 1926 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1927 } | |
| 1928 | |
| 1929 # Generate key 59 value as 1/0 indicating its presence/absence or count of its | |
| 1930 # presence in a molecule. | |
| 1931 # | |
| 1932 # Key 59 description: Snot%A%A | |
| 1933 # | |
| 1934 sub _Generate166KeySetKey59 { | |
| 1935 my($This) = @_; | |
| 1936 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1937 | |
| 1938 $CentralAtomSymbol = 'A'; | |
| 1939 @NbrAtomSymbols = ('S', 'A'); | |
| 1940 @NbrBondSymbols = ('not%', '%'); | |
| 1941 | |
| 1942 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1943 } | |
| 1944 | |
| 1945 # Generate key 60 value as 1/0 indicating its presence/absence or count of its | |
| 1946 # presence in a molecule. | |
| 1947 # | |
| 1948 # Key 60 description: S=O | |
| 1949 # | |
| 1950 sub _Generate166KeySetKey60 { | |
| 1951 my($This) = @_; | |
| 1952 my($BondOrder) = 2; | |
| 1953 | |
| 1954 return $This->_DetectBondKeys('S', 'O', $BondOrder); | |
| 1955 } | |
| 1956 | |
| 1957 # Generate key 61 value as 1/0 indicating its presence/absence or count of its | |
| 1958 # presence in a molecule. | |
| 1959 # | |
| 1960 # Key 61 description: AS(A)A | |
| 1961 # | |
| 1962 sub _Generate166KeySetKey61 { | |
| 1963 my($This) = @_; | |
| 1964 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 1965 | |
| 1966 $CentralAtomSymbol = 'S'; | |
| 1967 @NbrAtomSymbols = ('A', 'A', 'A'); | |
| 1968 @NbrBondSymbols = (undef, undef, undef); | |
| 1969 | |
| 1970 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 1971 } | |
| 1972 | |
| 1973 # Generate key 62 value as 1/0 indicating its presence/absence or count of its | |
| 1974 # presence in a molecule. | |
| 1975 # | |
| 1976 # Key 62 description: A$A!A$A | |
| 1977 # | |
| 1978 sub _Generate166KeySetKey62 { | |
| 1979 my($This) = @_; | |
| 1980 my($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, @NbrAtomsSymbols, @NbrAtomsBondSymbols); | |
| 1981 | |
| 1982 ($BondAtomSymbol1, $BondAtomSymbol2) = ('A', 'A'); | |
| 1983 $BondSymbol = '!'; | |
| 1984 | |
| 1985 @NbrAtomsSymbols = (['A'], ['A']); | |
| 1986 @NbrAtomsBondSymbols = (['$'], ['$']); | |
| 1987 return $This->_DetectBondNeighborhoodKeys($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, \@NbrAtomsSymbols, \@NbrAtomsBondSymbols); | |
| 1988 } | |
| 1989 | |
| 1990 # Generate key 63 value as 1/0 indicating its presence/absence or count of its | |
| 1991 # presence in a molecule. | |
| 1992 # | |
| 1993 # Key 63 description: N=O | |
| 1994 # | |
| 1995 sub _Generate166KeySetKey63 { | |
| 1996 my($This) = @_; | |
| 1997 my($BondOrder) = 2; | |
| 1998 | |
| 1999 return $This->_DetectBondKeys('N', 'O', $BondOrder); | |
| 2000 } | |
| 2001 | |
| 2002 # Generate key 64 value as 1/0 indicating its presence/absence or count of its | |
| 2003 # presence in a molecule. | |
| 2004 # | |
| 2005 # Key 64 description: A$A!S | |
| 2006 # | |
| 2007 sub _Generate166KeySetKey64 { | |
| 2008 my($This) = @_; | |
| 2009 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2010 | |
| 2011 $CentralAtomSymbol = 'A'; | |
| 2012 @NbrAtomSymbols = ('A', 'S'); | |
| 2013 @NbrBondSymbols = ('$', '!'); | |
| 2014 | |
| 2015 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2016 } | |
| 2017 | |
| 2018 # Generate key 65 value as 1/0 indicating its presence/absence or count of its | |
| 2019 # presence in a molecule. | |
| 2020 # | |
| 2021 # Key 65 description: C%N | |
| 2022 # | |
| 2023 sub _Generate166KeySetKey65 { | |
| 2024 my($This) = @_; | |
| 2025 my($BondSymbol) = '%'; | |
| 2026 | |
| 2027 return $This->_DetectBondKeys('C', 'N', $BondSymbol); | |
| 2028 } | |
| 2029 | |
| 2030 # Generate key 66 value as 1/0 indicating its presence/absence or count of its | |
| 2031 # presence in a molecule. | |
| 2032 # | |
| 2033 # Key 66 description: CC(C)(C)A | |
| 2034 # | |
| 2035 sub _Generate166KeySetKey66 { | |
| 2036 my($This) = @_; | |
| 2037 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2038 | |
| 2039 $CentralAtomSymbol = 'C'; | |
| 2040 @NbrAtomSymbols = ('C', 'C', 'C', 'A'); | |
| 2041 @NbrBondSymbols = (undef, undef, undef, undef); | |
| 2042 | |
| 2043 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2044 } | |
| 2045 | |
| 2046 # Generate key 67 value as 1/0 indicating its presence/absence or count of its | |
| 2047 # presence in a molecule. | |
| 2048 # | |
| 2049 # Key 67 description: QS | |
| 2050 # | |
| 2051 sub _Generate166KeySetKey67 { | |
| 2052 my($This) = @_; | |
| 2053 | |
| 2054 return $This->_DetectBondKeys('Q', 'S'); | |
| 2055 } | |
| 2056 | |
| 2057 # Generate key 68 value as 1/0 indicating its presence/absence or count of its | |
| 2058 # presence in a molecule. | |
| 2059 # | |
| 2060 # Key 68 description: QHQH (&...) | |
| 2061 # | |
| 2062 sub _Generate166KeySetKey68 { | |
| 2063 my($This) = @_; | |
| 2064 my($AtomSymbol1, $AtomSymbol2, $BondSymbol) = ('Q', 'Q', undef); | |
| 2065 my($MinKeyCount) = undef; | |
| 2066 my($Atom1MinHydrogenCount, $Atom2MinHydrogenCount) = (1, 1); | |
| 2067 | |
| 2068 return $This->_DetectBondKeys($AtomSymbol1, $AtomSymbol2, $BondSymbol, $MinKeyCount, $Atom1MinHydrogenCount, $Atom2MinHydrogenCount); | |
| 2069 } | |
| 2070 | |
| 2071 # Generate key 69 value as 1/0 indicating its presence/absence or count of its | |
| 2072 # presence in a molecule. | |
| 2073 # | |
| 2074 # Key 69 description: QQH | |
| 2075 # | |
| 2076 sub _Generate166KeySetKey69 { | |
| 2077 my($This) = @_; | |
| 2078 my($AtomSymbol1, $AtomSymbol2, $BondSymbol) = ('Q', 'Q', undef); | |
| 2079 my($MinKeyCount) = undef; | |
| 2080 my($Atom1MinHydrogenCount, $Atom2MinHydrogenCount) = (undef, 1); | |
| 2081 | |
| 2082 return $This->_DetectBondKeys($AtomSymbol1, $AtomSymbol2, $BondSymbol, $MinKeyCount, $Atom1MinHydrogenCount, $Atom2MinHydrogenCount); | |
| 2083 } | |
| 2084 | |
| 2085 # Generate key 70 value as 1/0 indicating its presence/absence or count of its | |
| 2086 # presence in a molecule. | |
| 2087 # | |
| 2088 # Key 70 description: QNQ | |
| 2089 # | |
| 2090 sub _Generate166KeySetKey70 { | |
| 2091 my($This) = @_; | |
| 2092 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2093 | |
| 2094 $CentralAtomSymbol = 'N'; | |
| 2095 @NbrAtomSymbols = ('Q', 'Q'); | |
| 2096 @NbrBondSymbols = (undef, undef); | |
| 2097 | |
| 2098 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2099 } | |
| 2100 | |
| 2101 # Generate key 71 value as 1/0 indicating its presence/absence or count of its | |
| 2102 # presence in a molecule. | |
| 2103 # | |
| 2104 # Key 71 description: NO | |
| 2105 # | |
| 2106 sub _Generate166KeySetKey71 { | |
| 2107 my($This) = @_; | |
| 2108 | |
| 2109 return $This->_DetectBondKeys('N', 'O'); | |
| 2110 } | |
| 2111 | |
| 2112 # Generate key 72 value as 1/0 indicating its presence/absence or count of its | |
| 2113 # presence in a molecule. | |
| 2114 # | |
| 2115 # Key 72 description: OAAO | |
| 2116 # | |
| 2117 sub _Generate166KeySetKey72 { | |
| 2118 my($This) = @_; | |
| 2119 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols); | |
| 2120 | |
| 2121 @CentralAtomsSymbols = ('O', 'A', 'A', 'O'); | |
| 2122 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 2123 | |
| 2124 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols); | |
| 2125 } | |
| 2126 | |
| 2127 # Generate key 73 value as 1/0 indicating its presence/absence or count of its | |
| 2128 # presence in a molecule. | |
| 2129 # | |
| 2130 # Key 73 description: S=A | |
| 2131 # | |
| 2132 sub _Generate166KeySetKey73 { | |
| 2133 my($This) = @_; | |
| 2134 my($BondOrder) = 2; | |
| 2135 | |
| 2136 return $This->_DetectBondKeys('S', 'A', $BondOrder); | |
| 2137 } | |
| 2138 | |
| 2139 # Generate key 74 value as 1/0 indicating its presence/absence or count of its | |
| 2140 # presence in a molecule. | |
| 2141 # | |
| 2142 # Key 74 description: CH3ACH3 | |
| 2143 # | |
| 2144 sub _Generate166KeySetKey74 { | |
| 2145 my($This) = @_; | |
| 2146 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols, @NbrAtomMinHydrogenCount); | |
| 2147 | |
| 2148 $CentralAtomSymbol = 'A'; | |
| 2149 $CentralAtomMinHydrogenCount = undef; | |
| 2150 | |
| 2151 @NbrAtomSymbols = ('C', 'C'); | |
| 2152 @NbrBondSymbols = (undef, undef); | |
| 2153 @NbrAtomMinHydrogenCount = (3, 3); | |
| 2154 | |
| 2155 $MinKeyCount = undef; | |
| 2156 | |
| 2157 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount, \@NbrAtomMinHydrogenCount); | |
| 2158 } | |
| 2159 | |
| 2160 # Generate key 75 value as 1/0 indicating its presence/absence or count of its | |
| 2161 # presence in a molecule. | |
| 2162 # | |
| 2163 # Key 75 description: A!N$A | |
| 2164 # | |
| 2165 sub _Generate166KeySetKey75 { | |
| 2166 my($This) = @_; | |
| 2167 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2168 | |
| 2169 $CentralAtomSymbol = 'N'; | |
| 2170 @NbrAtomSymbols = ('A', 'A'); | |
| 2171 @NbrBondSymbols = ('!', '$'); | |
| 2172 | |
| 2173 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2174 } | |
| 2175 | |
| 2176 # Generate key 76 value as 1/0 indicating its presence/absence or count of its | |
| 2177 # presence in a molecule. | |
| 2178 # | |
| 2179 # Key 76 description: C=C(A)A | |
| 2180 # | |
| 2181 sub _Generate166KeySetKey76 { | |
| 2182 my($This) = @_; | |
| 2183 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2184 | |
| 2185 $CentralAtomSymbol = 'C'; | |
| 2186 @NbrAtomSymbols = ('C', 'A', 'A'); | |
| 2187 @NbrBondSymbols = ('=', undef, undef); | |
| 2188 | |
| 2189 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2190 } | |
| 2191 | |
| 2192 # Generate key 77 value as 1/0 indicating its presence/absence or count of its | |
| 2193 # presence in a molecule. | |
| 2194 # | |
| 2195 # Key 77 description: NAN | |
| 2196 # | |
| 2197 sub _Generate166KeySetKey77 { | |
| 2198 my($This) = @_; | |
| 2199 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2200 | |
| 2201 $CentralAtomSymbol = 'A'; | |
| 2202 @NbrAtomSymbols = ('N', 'N'); | |
| 2203 @NbrBondSymbols = (undef, undef); | |
| 2204 | |
| 2205 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2206 } | |
| 2207 | |
| 2208 # Generate key 78 value as 1/0 indicating its presence/absence or count of its | |
| 2209 # presence in a molecule. | |
| 2210 # | |
| 2211 # Key 78 description: C=N | |
| 2212 # | |
| 2213 sub _Generate166KeySetKey78 { | |
| 2214 my($This) = @_; | |
| 2215 my($BondOrder) = 2; | |
| 2216 | |
| 2217 return $This->_DetectBondKeys('C', 'N', $BondOrder); | |
| 2218 } | |
| 2219 | |
| 2220 # Generate key 79 value as 1/0 indicating its presence/absence or count of its | |
| 2221 # presence in a molecule. | |
| 2222 # | |
| 2223 # Key 79 description: NAAN | |
| 2224 # | |
| 2225 sub _Generate166KeySetKey79 { | |
| 2226 my($This) = @_; | |
| 2227 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols); | |
| 2228 | |
| 2229 @CentralAtomsSymbols = ('N', 'A', 'A', 'N'); | |
| 2230 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 2231 | |
| 2232 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols); | |
| 2233 } | |
| 2234 | |
| 2235 # Generate key 80 value as 1/0 indicating its presence/absence or count of its | |
| 2236 # presence in a molecule. | |
| 2237 # | |
| 2238 # Key 80 description: NAAAN | |
| 2239 # | |
| 2240 sub _Generate166KeySetKey80 { | |
| 2241 my($This) = @_; | |
| 2242 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols); | |
| 2243 | |
| 2244 @CentralAtomsSymbols = ('N', 'A', 'A', 'A', 'N'); | |
| 2245 @CentralAtomsBondSymbols = (undef, undef, undef, undef); | |
| 2246 | |
| 2247 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols); | |
| 2248 } | |
| 2249 | |
| 2250 # Generate key 81 value as 1/0 indicating its presence/absence or count of its | |
| 2251 # presence in a molecule. | |
| 2252 # | |
| 2253 # Key 81 description: SA(A)A | |
| 2254 # | |
| 2255 sub _Generate166KeySetKey81 { | |
| 2256 my($This) = @_; | |
| 2257 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2258 | |
| 2259 $CentralAtomSymbol = 'A'; | |
| 2260 @NbrAtomSymbols = ('S', 'A', 'A'); | |
| 2261 @NbrBondSymbols = (undef, undef, undef); | |
| 2262 | |
| 2263 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2264 } | |
| 2265 | |
| 2266 # Generate key 82 value as 1/0 indicating its presence/absence or count of its | |
| 2267 # presence in a molecule. | |
| 2268 # | |
| 2269 # Key 82 description: ACH2QH | |
| 2270 # | |
| 2271 sub _Generate166KeySetKey82 { | |
| 2272 my($This) = @_; | |
| 2273 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols, @NbrAtomMinHydrogenCount); | |
| 2274 | |
| 2275 $CentralAtomSymbol = 'C'; | |
| 2276 $CentralAtomMinHydrogenCount = 2; | |
| 2277 | |
| 2278 @NbrAtomSymbols = ('A', 'Q'); | |
| 2279 @NbrBondSymbols = (undef, undef); | |
| 2280 @NbrAtomMinHydrogenCount = (undef, 1); | |
| 2281 | |
| 2282 $MinKeyCount = undef; | |
| 2283 | |
| 2284 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount, \@NbrAtomMinHydrogenCount); | |
| 2285 } | |
| 2286 | |
| 2287 # Generate key 83 value as 1/0 indicating its presence/absence or count of its | |
| 2288 # presence in a molecule. | |
| 2289 # | |
| 2290 # Key 83 description: QAAAA@1 | |
| 2291 # | |
| 2292 sub _Generate166KeySetKey83 { | |
| 2293 my($This) = @_; | |
| 2294 my($Atom, $KeyValue, $RingSize); | |
| 2295 | |
| 2296 $RingSize = 5; | |
| 2297 $KeyValue = 0; | |
| 2298 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 2299 if ($This->_IsHeteroAtom($Atom) && $Atom->IsInRingOfSize($RingSize)) { | |
| 2300 if ($This->{KeyBits}) { | |
| 2301 $KeyValue = 1; | |
| 2302 last ATOM; | |
| 2303 } | |
| 2304 $KeyValue++; | |
| 2305 } | |
| 2306 } | |
| 2307 return $KeyValue; | |
| 2308 } | |
| 2309 | |
| 2310 # Generate key 84 value as 1/0 indicating its presence/absence or count of its | |
| 2311 # presence in a molecule. | |
| 2312 # | |
| 2313 # Key 84 description: NH2 | |
| 2314 # | |
| 2315 sub _Generate166KeySetKey84 { | |
| 2316 my($This) = @_; | |
| 2317 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (undef, undef, 2); | |
| 2318 | |
| 2319 return $This->_DetectAtomKeys('N', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 2320 } | |
| 2321 | |
| 2322 # Generate key 85 value as 1/0 indicating its presence/absence or count of its | |
| 2323 # presence in a molecule. | |
| 2324 # | |
| 2325 # Key 85 description: CN(C)C | |
| 2326 # | |
| 2327 sub _Generate166KeySetKey85 { | |
| 2328 my($This) = @_; | |
| 2329 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2330 | |
| 2331 $CentralAtomSymbol = 'N'; | |
| 2332 @NbrAtomSymbols = ('C', 'C', 'C'); | |
| 2333 @NbrBondSymbols = (undef, undef, undef); | |
| 2334 | |
| 2335 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2336 } | |
| 2337 | |
| 2338 # Generate key 86 value as 1/0 indicating its presence/absence or count of its | |
| 2339 # presence in a molecule. | |
| 2340 # | |
| 2341 # Key 86 description: CH2QCH2 | |
| 2342 # | |
| 2343 sub _Generate166KeySetKey86 { | |
| 2344 my($This) = @_; | |
| 2345 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols, @NbrAtomMinHydrogenCount); | |
| 2346 | |
| 2347 $CentralAtomSymbol = 'Q'; | |
| 2348 $CentralAtomMinHydrogenCount = undef; | |
| 2349 | |
| 2350 @NbrAtomSymbols = ('C', 'C'); | |
| 2351 @NbrBondSymbols = (undef, undef); | |
| 2352 @NbrAtomMinHydrogenCount = (2, 2); | |
| 2353 | |
| 2354 $MinKeyCount = undef; | |
| 2355 | |
| 2356 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount, \@NbrAtomMinHydrogenCount); | |
| 2357 } | |
| 2358 | |
| 2359 # Generate key 87 value as 1/0 indicating its presence/absence or count of its | |
| 2360 # presence in a molecule. | |
| 2361 # | |
| 2362 # Key 87 description: X!A$A | |
| 2363 # | |
| 2364 sub _Generate166KeySetKey87 { | |
| 2365 my($This) = @_; | |
| 2366 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2367 | |
| 2368 $CentralAtomSymbol = 'A'; | |
| 2369 @NbrAtomSymbols = ('X', 'A'); | |
| 2370 @NbrBondSymbols = ('!', '$'); | |
| 2371 | |
| 2372 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2373 } | |
| 2374 | |
| 2375 # Generate key 88 value as 1/0 indicating its presence/absence or count of its | |
| 2376 # presence in a molecule. | |
| 2377 # | |
| 2378 # Key 88 description: S | |
| 2379 # | |
| 2380 sub _Generate166KeySetKey88 { | |
| 2381 my($This) = @_; | |
| 2382 | |
| 2383 return $This->_DetectAtomKeys('S'); | |
| 2384 } | |
| 2385 | |
| 2386 # Generate key 89 value as 1/0 indicating its presence/absence or count of its | |
| 2387 # presence in a molecule. | |
| 2388 # | |
| 2389 # Key 89 description: OAAAO | |
| 2390 # | |
| 2391 sub _Generate166KeySetKey89 { | |
| 2392 my($This) = @_; | |
| 2393 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols); | |
| 2394 | |
| 2395 @CentralAtomsSymbols = ('O', 'A', 'A', 'A', 'O'); | |
| 2396 @CentralAtomsBondSymbols = (undef, undef, undef, undef); | |
| 2397 | |
| 2398 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols); | |
| 2399 } | |
| 2400 | |
| 2401 # Generate key 90 value as 1/0 indicating its presence/absence or count of its | |
| 2402 # presence in a molecule. | |
| 2403 # | |
| 2404 # Key 90 description: QHAACH2A | |
| 2405 # | |
| 2406 sub _Generate166KeySetKey90 { | |
| 2407 my($This) = @_; | |
| 2408 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2409 | |
| 2410 @CentralAtomsSymbols = ('Q', 'A', 'A', 'C', 'A'); | |
| 2411 @CentralAtomsBondSymbols = (undef, undef, undef, undef); | |
| 2412 @CentralAtomsMinHydrogenCount = (1, undef, undef, 2, undef); | |
| 2413 | |
| 2414 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 2415 } | |
| 2416 | |
| 2417 # Generate key 91 value as 1/0 indicating its presence/absence or count of its | |
| 2418 # presence in a molecule. | |
| 2419 # | |
| 2420 # Key 91 description: QHAAACH2A | |
| 2421 # | |
| 2422 sub _Generate166KeySetKey91 { | |
| 2423 my($This) = @_; | |
| 2424 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2425 | |
| 2426 @CentralAtomsSymbols = ('Q', 'A', 'A', 'A', 'C', 'A'); | |
| 2427 @CentralAtomsBondSymbols = (undef, undef, undef, undef, undef); | |
| 2428 @CentralAtomsMinHydrogenCount = (1, undef, undef, undef, 2, undef); | |
| 2429 | |
| 2430 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 2431 } | |
| 2432 | |
| 2433 # Generate key 92 value as 1/0 indicating its presence/absence or count of its | |
| 2434 # presence in a molecule. | |
| 2435 # | |
| 2436 # Key 92 description: OC(N)C | |
| 2437 # | |
| 2438 sub _Generate166KeySetKey92 { | |
| 2439 my($This) = @_; | |
| 2440 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2441 | |
| 2442 $CentralAtomSymbol = 'C'; | |
| 2443 @NbrAtomSymbols = ('O', 'N', 'C'); | |
| 2444 @NbrBondSymbols = (undef, undef, undef); | |
| 2445 | |
| 2446 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2447 } | |
| 2448 | |
| 2449 # Generate key 93 value as 1/0 indicating its presence/absence or count of its | |
| 2450 # presence in a molecule. | |
| 2451 # | |
| 2452 # Key 93 description: QCH3 | |
| 2453 # | |
| 2454 sub _Generate166KeySetKey93 { | |
| 2455 my($This) = @_; | |
| 2456 my($AtomSymbol1, $AtomSymbol2, $BondSymbol) = ('Q', 'C', undef); | |
| 2457 my($MinKeyCount) = undef; | |
| 2458 my($Atom1MinHydrogenCount, $Atom2MinHydrogenCount) = (undef, 3); | |
| 2459 | |
| 2460 return $This->_DetectBondKeys($AtomSymbol1, $AtomSymbol2, $BondSymbol, $MinKeyCount, $Atom1MinHydrogenCount, $Atom2MinHydrogenCount); | |
| 2461 } | |
| 2462 | |
| 2463 # Generate key 94 value as 1/0 indicating its presence/absence or count of its | |
| 2464 # presence in a molecule. | |
| 2465 # | |
| 2466 # Key 94 description: QN | |
| 2467 # | |
| 2468 sub _Generate166KeySetKey94 { | |
| 2469 my($This) = @_; | |
| 2470 | |
| 2471 return $This->_DetectBondKeys('Q', 'N'); | |
| 2472 } | |
| 2473 | |
| 2474 # Generate key 95 value as 1/0 indicating its presence/absence or count of its | |
| 2475 # presence in a molecule. | |
| 2476 # | |
| 2477 # Key 95 description: NAAO | |
| 2478 # | |
| 2479 sub _Generate166KeySetKey95 { | |
| 2480 my($This) = @_; | |
| 2481 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols); | |
| 2482 | |
| 2483 @CentralAtomsSymbols = ('N', 'A', 'A', 'O'); | |
| 2484 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 2485 | |
| 2486 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols); | |
| 2487 } | |
| 2488 | |
| 2489 # Generate key 96 value as 1/0 indicating its presence/absence or count of its | |
| 2490 # presence in a molecule. | |
| 2491 # | |
| 2492 # Key 96 description: 5M RING | |
| 2493 # | |
| 2494 sub _Generate166KeySetKey96 { | |
| 2495 my($This) = @_; | |
| 2496 my($Molecule, $KeyValue, $RingSize, $NumOfRings); | |
| 2497 | |
| 2498 $RingSize = 5; | |
| 2499 $Molecule = $This->GetMolecule(); | |
| 2500 $NumOfRings = $Molecule->GetNumOfRingsWithSize($RingSize); | |
| 2501 | |
| 2502 if ($This->{KeyBits}) { | |
| 2503 $KeyValue = $NumOfRings ? 1 : 0; | |
| 2504 } | |
| 2505 else { | |
| 2506 $KeyValue = $NumOfRings; | |
| 2507 } | |
| 2508 return $KeyValue; | |
| 2509 } | |
| 2510 | |
| 2511 # Generate key 97 value as 1/0 indicating its presence/absence or count of its | |
| 2512 # presence in a molecule. | |
| 2513 # | |
| 2514 # Key 97 description: NAAAO | |
| 2515 # | |
| 2516 sub _Generate166KeySetKey97 { | |
| 2517 my($This) = @_; | |
| 2518 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols); | |
| 2519 | |
| 2520 @CentralAtomsSymbols = ('N', 'A', 'A', 'A', 'O'); | |
| 2521 @CentralAtomsBondSymbols = (undef, undef, undef, undef); | |
| 2522 | |
| 2523 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols); | |
| 2524 } | |
| 2525 | |
| 2526 # Generate key 98 value as 1/0 indicating its presence/absence or count of its | |
| 2527 # presence in a molecule. | |
| 2528 # | |
| 2529 # Key 98 description: QAAAAA@1 | |
| 2530 # | |
| 2531 sub _Generate166KeySetKey98 { | |
| 2532 my($This) = @_; | |
| 2533 my($Atom, $KeyValue, $RingSize); | |
| 2534 | |
| 2535 $RingSize = 6; | |
| 2536 $KeyValue = 0; | |
| 2537 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 2538 if ($This->_IsHeteroAtom($Atom) && $Atom->IsInRingOfSize($RingSize)) { | |
| 2539 if ($This->{KeyBits}) { | |
| 2540 $KeyValue = 1; | |
| 2541 last ATOM; | |
| 2542 } | |
| 2543 $KeyValue++; | |
| 2544 } | |
| 2545 } | |
| 2546 return $KeyValue; | |
| 2547 } | |
| 2548 | |
| 2549 # Generate key 99 value as 1/0 indicating its presence/absence or count of its | |
| 2550 # presence in a molecule. | |
| 2551 # | |
| 2552 # Key 99 description: C=C | |
| 2553 # | |
| 2554 sub _Generate166KeySetKey99 { | |
| 2555 my($This) = @_; | |
| 2556 my($BondOrder) = 2; | |
| 2557 | |
| 2558 return $This->_DetectBondKeys('C', 'C', $BondOrder); | |
| 2559 } | |
| 2560 | |
| 2561 # Generate key 100 value as 1/0 indicating its presence/absence or count of its | |
| 2562 # presence in a molecule. | |
| 2563 # | |
| 2564 # Key 100 description: ACH2N | |
| 2565 # | |
| 2566 sub _Generate166KeySetKey100 { | |
| 2567 my($This) = @_; | |
| 2568 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2569 | |
| 2570 $CentralAtomSymbol = 'C'; | |
| 2571 $CentralAtomMinHydrogenCount = 2; | |
| 2572 | |
| 2573 @NbrAtomSymbols = ('A', 'N'); | |
| 2574 @NbrBondSymbols = (undef, undef); | |
| 2575 | |
| 2576 $MinKeyCount = undef; | |
| 2577 | |
| 2578 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 2579 } | |
| 2580 | |
| 2581 # Generate key 101 value as 1/0 indicating its presence/absence or count of its | |
| 2582 # presence in a molecule. | |
| 2583 # | |
| 2584 # Key 101 description: 8M RING | |
| 2585 # | |
| 2586 sub _Generate166KeySetKey101 { | |
| 2587 my($This) = @_; | |
| 2588 my($Molecule, $KeyValue, $RingSize, $NumOfRings); | |
| 2589 | |
| 2590 $RingSize = 8; | |
| 2591 $Molecule = $This->GetMolecule(); | |
| 2592 $NumOfRings = $Molecule->GetNumOfRingsWithSize($RingSize); | |
| 2593 | |
| 2594 if ($This->{KeyBits}) { | |
| 2595 $KeyValue = $NumOfRings ? 1 : 0; | |
| 2596 } | |
| 2597 else { | |
| 2598 $KeyValue = $NumOfRings; | |
| 2599 } | |
| 2600 return $KeyValue; | |
| 2601 } | |
| 2602 | |
| 2603 # Generate key 102 value as 1/0 indicating its presence/absence or count of its | |
| 2604 # presence in a molecule. | |
| 2605 # | |
| 2606 # Key 102 description: QO | |
| 2607 # | |
| 2608 sub _Generate166KeySetKey102 { | |
| 2609 my($This) = @_; | |
| 2610 | |
| 2611 return $This->_DetectBondKeys('Q', 'O'); | |
| 2612 } | |
| 2613 | |
| 2614 # Generate key 103 value as 1/0 indicating its presence/absence or count of its | |
| 2615 # presence in a molecule. | |
| 2616 # | |
| 2617 # Key 103 description: CL | |
| 2618 # | |
| 2619 sub _Generate166KeySetKey103 { | |
| 2620 my($This) = @_; | |
| 2621 | |
| 2622 return $This->_DetectAtomKeys('Cl'); | |
| 2623 } | |
| 2624 | |
| 2625 # Generate key 104 value as 1/0 indicating its presence/absence or count of its | |
| 2626 # presence in a molecule. | |
| 2627 # | |
| 2628 # Key 104 description: QHACH2A | |
| 2629 # | |
| 2630 sub _Generate166KeySetKey104 { | |
| 2631 my($This) = @_; | |
| 2632 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2633 | |
| 2634 @CentralAtomsSymbols = ('Q', 'A', 'C', 'A'); | |
| 2635 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 2636 @CentralAtomsMinHydrogenCount = (1, undef, 2, undef); | |
| 2637 | |
| 2638 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 2639 } | |
| 2640 | |
| 2641 # Generate key 105 value as 1/0 indicating its presence/absence or count of its | |
| 2642 # presence in a molecule. | |
| 2643 # | |
| 2644 # Key 105 description: A$A($A)$A | |
| 2645 # | |
| 2646 sub _Generate166KeySetKey105 { | |
| 2647 my($This) = @_; | |
| 2648 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2649 | |
| 2650 $CentralAtomSymbol = 'A'; | |
| 2651 @NbrAtomSymbols = ('A', 'A', 'A'); | |
| 2652 @NbrBondSymbols = ('$', '$', '$'); | |
| 2653 | |
| 2654 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2655 } | |
| 2656 | |
| 2657 # Generate key 106 value as 1/0 indicating its presence/absence or count of its | |
| 2658 # presence in a molecule. | |
| 2659 # | |
| 2660 # Key 106 description: QA(Q)Q | |
| 2661 # | |
| 2662 sub _Generate166KeySetKey106 { | |
| 2663 my($This) = @_; | |
| 2664 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2665 | |
| 2666 $CentralAtomSymbol = 'A'; | |
| 2667 @NbrAtomSymbols = ('Q', 'Q', 'Q'); | |
| 2668 @NbrBondSymbols = (undef, undef, undef); | |
| 2669 | |
| 2670 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2671 } | |
| 2672 | |
| 2673 # Generate key 107 value as 1/0 indicating its presence/absence or count of its | |
| 2674 # presence in a molecule. | |
| 2675 # | |
| 2676 # Key 107 description: XA(A)A | |
| 2677 # | |
| 2678 sub _Generate166KeySetKey107 { | |
| 2679 my($This) = @_; | |
| 2680 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2681 | |
| 2682 $CentralAtomSymbol = 'A'; | |
| 2683 @NbrAtomSymbols = ('X', 'A', 'A'); | |
| 2684 @NbrBondSymbols = (undef, undef, undef); | |
| 2685 | |
| 2686 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2687 } | |
| 2688 | |
| 2689 # Generate key 108 value as 1/0 indicating its presence/absence or count of its | |
| 2690 # presence in a molecule. | |
| 2691 # | |
| 2692 # Key 108 description: CH3AAACH2A | |
| 2693 # | |
| 2694 sub _Generate166KeySetKey108 { | |
| 2695 my($This) = @_; | |
| 2696 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2697 | |
| 2698 @CentralAtomsSymbols = ('C', 'A', 'A', 'A', 'C', 'A'); | |
| 2699 @CentralAtomsBondSymbols = (undef, undef, undef, undef, undef); | |
| 2700 @CentralAtomsMinHydrogenCount = (3, undef, undef, undef, 1, undef); | |
| 2701 | |
| 2702 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 2703 } | |
| 2704 | |
| 2705 # Generate key 109 value as 1/0 indicating its presence/absence or count of its | |
| 2706 # presence in a molecule. | |
| 2707 # | |
| 2708 # Key 109 description: ACH2O | |
| 2709 # | |
| 2710 sub _Generate166KeySetKey109 { | |
| 2711 my($This) = @_; | |
| 2712 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2713 | |
| 2714 $CentralAtomSymbol = 'C'; | |
| 2715 $CentralAtomMinHydrogenCount = 2; | |
| 2716 | |
| 2717 @NbrAtomSymbols = ('A', 'O'); | |
| 2718 @NbrBondSymbols = (undef, undef); | |
| 2719 | |
| 2720 $MinKeyCount = undef; | |
| 2721 | |
| 2722 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 2723 } | |
| 2724 | |
| 2725 # Generate key 110 value as 1/0 indicating its presence/absence or count of its | |
| 2726 # presence in a molecule. | |
| 2727 # | |
| 2728 # Key 110 description: NCO | |
| 2729 # | |
| 2730 sub _Generate166KeySetKey110 { | |
| 2731 my($This) = @_; | |
| 2732 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2733 | |
| 2734 $CentralAtomSymbol = 'C'; | |
| 2735 @NbrAtomSymbols = ('N', 'O'); | |
| 2736 @NbrBondSymbols = (undef, undef); | |
| 2737 | |
| 2738 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2739 } | |
| 2740 | |
| 2741 # Generate key 111 value as 1/0 indicating its presence/absence or count of its | |
| 2742 # presence in a molecule. | |
| 2743 # | |
| 2744 # Key 111 description: NACH2A | |
| 2745 # | |
| 2746 sub _Generate166KeySetKey111 { | |
| 2747 my($This) = @_; | |
| 2748 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2749 | |
| 2750 @CentralAtomsSymbols = ('N', 'A', 'C', 'A'); | |
| 2751 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 2752 @CentralAtomsMinHydrogenCount = (undef, undef, 2, undef); | |
| 2753 | |
| 2754 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 2755 } | |
| 2756 | |
| 2757 # Generate key 112 value as 1/0 indicating its presence/absence or count of its | |
| 2758 # presence in a molecule. | |
| 2759 # | |
| 2760 # Key 112 description: AA(A)(A)A | |
| 2761 # | |
| 2762 sub _Generate166KeySetKey112 { | |
| 2763 my($This) = @_; | |
| 2764 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2765 | |
| 2766 $CentralAtomSymbol = 'A'; | |
| 2767 @NbrAtomSymbols = ('A', 'A', 'A', 'A'); | |
| 2768 @NbrBondSymbols = (undef, undef, undef, undef); | |
| 2769 | |
| 2770 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2771 } | |
| 2772 | |
| 2773 # Generate key 113 value as 1/0 indicating its presence/absence or count of its | |
| 2774 # presence in a molecule. | |
| 2775 # | |
| 2776 # Key 113 description: Onot%A%A | |
| 2777 # | |
| 2778 sub _Generate166KeySetKey113 { | |
| 2779 my($This) = @_; | |
| 2780 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2781 | |
| 2782 $CentralAtomSymbol = 'A'; | |
| 2783 @NbrAtomSymbols = ('O', 'A'); | |
| 2784 @NbrBondSymbols = ('not%', '%'); | |
| 2785 | |
| 2786 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2787 } | |
| 2788 | |
| 2789 # Generate key 114 value as 1/0 indicating its presence/absence or count of its | |
| 2790 # presence in a molecule. | |
| 2791 # | |
| 2792 # Key 114 description: CH3CH2A | |
| 2793 # | |
| 2794 sub _Generate166KeySetKey114 { | |
| 2795 my($This) = @_; | |
| 2796 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols, @NbrAtomMinHydrogenCount); | |
| 2797 | |
| 2798 $CentralAtomSymbol = 'C'; | |
| 2799 $CentralAtomMinHydrogenCount = 2; | |
| 2800 | |
| 2801 @NbrAtomSymbols = ('C', 'A'); | |
| 2802 @NbrBondSymbols = (undef, undef); | |
| 2803 @NbrAtomMinHydrogenCount = (3, undef); | |
| 2804 | |
| 2805 $MinKeyCount = undef; | |
| 2806 | |
| 2807 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount, \@NbrAtomMinHydrogenCount); | |
| 2808 } | |
| 2809 | |
| 2810 # Generate key 115 value as 1/0 indicating its presence/absence or count of its | |
| 2811 # presence in a molecule. | |
| 2812 # | |
| 2813 # Key 115 description: CH3ACH2A | |
| 2814 # | |
| 2815 sub _Generate166KeySetKey115 { | |
| 2816 my($This) = @_; | |
| 2817 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2818 | |
| 2819 @CentralAtomsSymbols = ('C', 'A', 'C', 'A'); | |
| 2820 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 2821 @CentralAtomsMinHydrogenCount = (3, undef, 2, undef); | |
| 2822 | |
| 2823 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 2824 } | |
| 2825 | |
| 2826 # Generate key 116 value as 1/0 indicating its presence/absence or count of its | |
| 2827 # presence in a molecule. | |
| 2828 # | |
| 2829 # Key 116 description: CH3AACH2A | |
| 2830 # | |
| 2831 sub _Generate166KeySetKey116 { | |
| 2832 my($This) = @_; | |
| 2833 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2834 | |
| 2835 @CentralAtomsSymbols = ('C', 'A', 'A', 'C', 'A'); | |
| 2836 @CentralAtomsBondSymbols = (undef, undef, undef, undef); | |
| 2837 @CentralAtomsMinHydrogenCount = (3, undef, undef, 2, undef); | |
| 2838 | |
| 2839 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 2840 } | |
| 2841 | |
| 2842 # Generate key 117 value as 1/0 indicating its presence/absence or count of its | |
| 2843 # presence in a molecule. | |
| 2844 # | |
| 2845 # Key 117 description: NAO | |
| 2846 # | |
| 2847 sub _Generate166KeySetKey117 { | |
| 2848 my($This) = @_; | |
| 2849 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2850 | |
| 2851 $CentralAtomSymbol = 'A'; | |
| 2852 @NbrAtomSymbols = ('N', 'O'); | |
| 2853 @NbrBondSymbols = (undef, undef); | |
| 2854 | |
| 2855 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2856 } | |
| 2857 | |
| 2858 # Generate key 118 value as 1/0 indicating its presence/absence or count of its | |
| 2859 # presence in a molecule. | |
| 2860 # | |
| 2861 # Key 118 description: ACH2CH2A > 1 | |
| 2862 # | |
| 2863 sub _Generate166KeySetKey118 { | |
| 2864 my($This) = @_; | |
| 2865 my($MinKeyCount, @CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 2866 | |
| 2867 $MinKeyCount = 2; | |
| 2868 @CentralAtomsSymbols = ('A', 'C', 'C', 'A'); | |
| 2869 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 2870 @CentralAtomsMinHydrogenCount = (undef, 2, 2, undef); | |
| 2871 | |
| 2872 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount, $MinKeyCount); | |
| 2873 } | |
| 2874 | |
| 2875 # Generate key 119 value as 1/0 indicating its presence/absence or count of its | |
| 2876 # presence in a molecule. | |
| 2877 # | |
| 2878 # Key 119 description: N=A | |
| 2879 # | |
| 2880 sub _Generate166KeySetKey119 { | |
| 2881 my($This) = @_; | |
| 2882 my($BondOrder) = 2; | |
| 2883 | |
| 2884 return $This->_DetectBondKeys('N', 'A', $BondOrder); | |
| 2885 } | |
| 2886 | |
| 2887 # Generate key 120 value as 1/0 indicating its presence/absence or count of its | |
| 2888 # presence in a molecule. | |
| 2889 # | |
| 2890 # Key 120 description: HETEROCYCLIC ATOM > 1 (&...) | |
| 2891 # | |
| 2892 sub _Generate166KeySetKey120 { | |
| 2893 my($This) = @_; | |
| 2894 my($MinKeyCount, $IsInRing) = (2, 1); | |
| 2895 | |
| 2896 return $This->_DetectAtomKeys('Q', $MinKeyCount, $IsInRing); | |
| 2897 } | |
| 2898 | |
| 2899 # Generate key 121 value as 1/0 indicating its presence/absence or count of its | |
| 2900 # presence in a molecule. | |
| 2901 # | |
| 2902 # Key 121 description: N HETEROCYCLE | |
| 2903 # | |
| 2904 sub _Generate166KeySetKey121 { | |
| 2905 my($This) = @_; | |
| 2906 my($MinKeyCount, $IsInRing) = (undef, 1); | |
| 2907 | |
| 2908 return $This->_DetectAtomKeys('N', $MinKeyCount, $IsInRing); | |
| 2909 } | |
| 2910 | |
| 2911 # Generate key 122 value as 1/0 indicating its presence/absence or count of its | |
| 2912 # presence in a molecule. | |
| 2913 # | |
| 2914 # Key 122 description: AN(A)A | |
| 2915 # | |
| 2916 sub _Generate166KeySetKey122 { | |
| 2917 my($This) = @_; | |
| 2918 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2919 | |
| 2920 $CentralAtomSymbol = 'N'; | |
| 2921 @NbrAtomSymbols = ('A', 'A', 'A'); | |
| 2922 @NbrBondSymbols = (undef, undef, undef); | |
| 2923 | |
| 2924 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2925 } | |
| 2926 | |
| 2927 # Generate key 123 value as 1/0 indicating its presence/absence or count of its | |
| 2928 # presence in a molecule. | |
| 2929 # | |
| 2930 # Key 123 description: OCO | |
| 2931 # | |
| 2932 sub _Generate166KeySetKey123 { | |
| 2933 my($This) = @_; | |
| 2934 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2935 | |
| 2936 $CentralAtomSymbol = 'C'; | |
| 2937 @NbrAtomSymbols = ('O', 'O'); | |
| 2938 @NbrBondSymbols = (undef, undef); | |
| 2939 | |
| 2940 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2941 } | |
| 2942 | |
| 2943 # Generate key 124 value as 1/0 indicating its presence/absence or count of its | |
| 2944 # presence in a molecule. | |
| 2945 # | |
| 2946 # Key 124 description: QQ | |
| 2947 # | |
| 2948 sub _Generate166KeySetKey124 { | |
| 2949 my($This) = @_; | |
| 2950 | |
| 2951 return $This->_DetectBondKeys('Q', 'Q'); | |
| 2952 } | |
| 2953 | |
| 2954 # Generate key 125 value as 1/0 indicating its presence/absence or count of its | |
| 2955 # presence in a molecule. | |
| 2956 # | |
| 2957 # Key 125 description: AROMATIC RING > 1 | |
| 2958 # | |
| 2959 sub _Generate166KeySetKey125 { | |
| 2960 my($This) = @_; | |
| 2961 my($Molecule, $NumOfAromaticRings, $KeyValue); | |
| 2962 | |
| 2963 $Molecule = $This->GetMolecule(); | |
| 2964 $NumOfAromaticRings = $Molecule->GetNumOfAromaticRings(); | |
| 2965 | |
| 2966 if ($This->{KeyBits}) { | |
| 2967 $KeyValue = ($NumOfAromaticRings > 1) ? 1 : 0; | |
| 2968 } | |
| 2969 else { | |
| 2970 $KeyValue = $NumOfAromaticRings; | |
| 2971 } | |
| 2972 return $KeyValue; | |
| 2973 } | |
| 2974 | |
| 2975 # Generate key 126 value as 1/0 indicating its presence/absence or count of its | |
| 2976 # presence in a molecule. | |
| 2977 # | |
| 2978 # Key 126 description: A!O!A | |
| 2979 # | |
| 2980 sub _Generate166KeySetKey126 { | |
| 2981 my($This) = @_; | |
| 2982 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2983 | |
| 2984 $CentralAtomSymbol = 'O'; | |
| 2985 @NbrAtomSymbols = ('A', 'A'); | |
| 2986 @NbrBondSymbols = ('!', '!'); | |
| 2987 | |
| 2988 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 2989 } | |
| 2990 | |
| 2991 # Generate key 127 value as 1/0 indicating its presence/absence or count of its | |
| 2992 # presence in a molecule. | |
| 2993 # | |
| 2994 # Key 127 description: A$A!O > 1 (&...) | |
| 2995 # | |
| 2996 sub _Generate166KeySetKey127 { | |
| 2997 my($This) = @_; | |
| 2998 my($CentralAtomSymbol, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 2999 | |
| 3000 $CentralAtomSymbol = 'A'; | |
| 3001 @NbrAtomSymbols = ('A', 'O'); | |
| 3002 @NbrBondSymbols = ('$', '!'); | |
| 3003 $MinKeyCount = 2; | |
| 3004 | |
| 3005 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount); | |
| 3006 } | |
| 3007 | |
| 3008 # Generate key 128 value as 1/0 indicating its presence/absence or count of its | |
| 3009 # presence in a molecule. | |
| 3010 # | |
| 3011 # Key 128 description: ACH2AAACH2A | |
| 3012 # | |
| 3013 sub _Generate166KeySetKey128 { | |
| 3014 my($This) = @_; | |
| 3015 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 3016 | |
| 3017 @CentralAtomsSymbols = ('A', 'C', 'A', 'A', 'A', 'C', 'A'); | |
| 3018 @CentralAtomsBondSymbols = (undef, undef, undef, undef, undef, undef); | |
| 3019 @CentralAtomsMinHydrogenCount = (undef, 2, undef, undef, undef, 2, undef); | |
| 3020 | |
| 3021 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 3022 } | |
| 3023 | |
| 3024 # Generate key 129 value as 1/0 indicating its presence/absence or count of its | |
| 3025 # presence in a molecule. | |
| 3026 # | |
| 3027 # Key 129 description: ACH2AACH2A | |
| 3028 # | |
| 3029 sub _Generate166KeySetKey129 { | |
| 3030 my($This) = @_; | |
| 3031 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 3032 | |
| 3033 @CentralAtomsSymbols = ('A', 'C', 'A', 'A', 'C', 'A'); | |
| 3034 @CentralAtomsBondSymbols = (undef, undef, undef, undef, undef); | |
| 3035 @CentralAtomsMinHydrogenCount = (undef, 2, undef, undef, 2, undef); | |
| 3036 | |
| 3037 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 3038 } | |
| 3039 | |
| 3040 # Generate key 130 value as 1/0 indicating its presence/absence or count of its | |
| 3041 # presence in a molecule. | |
| 3042 # | |
| 3043 # Key 130 description: QQ > 1 (&...) | |
| 3044 # | |
| 3045 sub _Generate166KeySetKey130 { | |
| 3046 my($This) = @_; | |
| 3047 my($BondOrder, $MinKeyCount) = (undef, 2); | |
| 3048 | |
| 3049 return $This->_DetectBondKeys('Q', 'Q', $BondOrder, $MinKeyCount); | |
| 3050 } | |
| 3051 | |
| 3052 # Generate key 131 value as 1/0 indicating its presence/absence or count of its | |
| 3053 # presence in a molecule. | |
| 3054 # | |
| 3055 # Key 131 description: QH > 1 | |
| 3056 # | |
| 3057 sub _Generate166KeySetKey131 { | |
| 3058 my($This) = @_; | |
| 3059 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (2, undef, 1); | |
| 3060 | |
| 3061 return $This->_DetectAtomKeys('Q', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 3062 } | |
| 3063 | |
| 3064 # Generate key 132 value as 1/0 indicating its presence/absence or count of its | |
| 3065 # presence in a molecule. | |
| 3066 # | |
| 3067 # Key 132 description: OACH2A | |
| 3068 # | |
| 3069 sub _Generate166KeySetKey132 { | |
| 3070 my($This) = @_; | |
| 3071 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 3072 | |
| 3073 @CentralAtomsSymbols = ('O', 'A', 'C', 'A'); | |
| 3074 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 3075 @CentralAtomsMinHydrogenCount = (undef, undef, 2, undef); | |
| 3076 | |
| 3077 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 3078 } | |
| 3079 | |
| 3080 # Generate key 133 value as 1/0 indicating its presence/absence or count of its | |
| 3081 # presence in a molecule. | |
| 3082 # | |
| 3083 # Key 133 description: A$A!N | |
| 3084 # | |
| 3085 sub _Generate166KeySetKey133 { | |
| 3086 my($This) = @_; | |
| 3087 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3088 | |
| 3089 $CentralAtomSymbol = 'A'; | |
| 3090 @NbrAtomSymbols = ('A', 'N'); | |
| 3091 @NbrBondSymbols = ('$', '!'); | |
| 3092 | |
| 3093 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3094 } | |
| 3095 | |
| 3096 # Generate key 134 value as 1/0 indicating its presence/absence or count of its | |
| 3097 # presence in a molecule. | |
| 3098 # | |
| 3099 # Key 134 description: X (HALOGEN) | |
| 3100 # | |
| 3101 sub _Generate166KeySetKey134 { | |
| 3102 my($This) = @_; | |
| 3103 | |
| 3104 return $This->_DetectAtomKeys('X'); | |
| 3105 } | |
| 3106 | |
| 3107 # Generate key 135 value as 1/0 indicating its presence/absence or count of its | |
| 3108 # presence in a molecule. | |
| 3109 # | |
| 3110 # Key 135 description: Nnot%A%A | |
| 3111 # | |
| 3112 sub _Generate166KeySetKey135 { | |
| 3113 my($This) = @_; | |
| 3114 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3115 | |
| 3116 $CentralAtomSymbol = 'A'; | |
| 3117 @NbrAtomSymbols = ('N', 'A'); | |
| 3118 @NbrBondSymbols = ('not%', '%'); | |
| 3119 | |
| 3120 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3121 } | |
| 3122 | |
| 3123 # Generate key 136 value as 1/0 indicating its presence/absence or count of its | |
| 3124 # presence in a molecule. | |
| 3125 # | |
| 3126 # Key 136 description: O=A > 1 | |
| 3127 # | |
| 3128 sub _Generate166KeySetKey136 { | |
| 3129 my($This) = @_; | |
| 3130 my($BondOrder, $MinKeyCount) = (2, 2); | |
| 3131 | |
| 3132 return $This->_DetectBondKeys('O', 'A', $BondOrder, $MinKeyCount); | |
| 3133 } | |
| 3134 | |
| 3135 # Generate key 137 value as 1/0 indicating its presence/absence or count of its | |
| 3136 # presence in a molecule. | |
| 3137 # | |
| 3138 # Key 137 description: HETEROCYCLE | |
| 3139 # | |
| 3140 sub _Generate166KeySetKey137 { | |
| 3141 my($This) = @_; | |
| 3142 my($MinKeyCount, $IsInRing) = (1, 1); | |
| 3143 | |
| 3144 return $This->_DetectAtomKeys('Q', $MinKeyCount, $IsInRing); | |
| 3145 } | |
| 3146 | |
| 3147 # Generate key 138 value as 1/0 indicating its presence/absence or count of its | |
| 3148 # presence in a molecule. | |
| 3149 # | |
| 3150 # Key 138 description: QCH2A > 1 (&...) | |
| 3151 # | |
| 3152 sub _Generate166KeySetKey138 { | |
| 3153 my($This) = @_; | |
| 3154 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3155 | |
| 3156 $CentralAtomSymbol = 'C'; | |
| 3157 @NbrAtomSymbols = ('Q', 'A'); | |
| 3158 @NbrBondSymbols = (undef, undef); | |
| 3159 $MinKeyCount = 2; | |
| 3160 $CentralAtomMinHydrogenCount = 2; | |
| 3161 | |
| 3162 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 3163 } | |
| 3164 | |
| 3165 # Generate key 139 value as 1/0 indicating its presence/absence or count of its | |
| 3166 # presence in a molecule. | |
| 3167 # | |
| 3168 # Key 139 description: OH | |
| 3169 # | |
| 3170 sub _Generate166KeySetKey139 { | |
| 3171 my($This) = @_; | |
| 3172 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (undef, undef, 1); | |
| 3173 | |
| 3174 return $This->_DetectAtomKeys('O', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 3175 } | |
| 3176 | |
| 3177 # Generate key 140 value as 1/0 indicating its presence/absence or count of its | |
| 3178 # presence in a molecule. | |
| 3179 # | |
| 3180 # Key 140 description: O > 3 (&...) | |
| 3181 # | |
| 3182 sub _Generate166KeySetKey140 { | |
| 3183 my($This) = @_; | |
| 3184 my($MinKeyCount) = 4; | |
| 3185 | |
| 3186 return $This->_DetectAtomKeys('O', $MinKeyCount); | |
| 3187 } | |
| 3188 | |
| 3189 # Generate key 141 value as 1/0 indicating its presence/absence or count of its | |
| 3190 # presence in a molecule. | |
| 3191 # | |
| 3192 # Key 141 description: CH3 > 2 (&...) | |
| 3193 # | |
| 3194 sub _Generate166KeySetKey141 { | |
| 3195 my($This) = @_; | |
| 3196 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (3, undef, 3); | |
| 3197 | |
| 3198 return $This->_DetectAtomKeys('C', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 3199 } | |
| 3200 | |
| 3201 # Generate key 142 value as 1/0 indicating its presence/absence or count of its | |
| 3202 # presence in a molecule. | |
| 3203 # | |
| 3204 # Key 142 description: N > 1 | |
| 3205 # | |
| 3206 sub _Generate166KeySetKey142 { | |
| 3207 my($This) = @_; | |
| 3208 my($MinKeyCount) = 2; | |
| 3209 | |
| 3210 return $This->_DetectAtomKeys('N', $MinKeyCount); | |
| 3211 } | |
| 3212 | |
| 3213 # Generate key 143 value as 1/0 indicating its presence/absence or count of its | |
| 3214 # presence in a molecule. | |
| 3215 # | |
| 3216 # Key 143 description: A$A!O | |
| 3217 # | |
| 3218 sub _Generate166KeySetKey143 { | |
| 3219 my($This) = @_; | |
| 3220 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3221 | |
| 3222 $CentralAtomSymbol = 'A'; | |
| 3223 @NbrAtomSymbols = ('A', 'O'); | |
| 3224 @NbrBondSymbols = ('$', '!'); | |
| 3225 | |
| 3226 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3227 } | |
| 3228 | |
| 3229 # Generate key 144 value as 1/0 indicating its presence/absence or count of its | |
| 3230 # presence in a molecule. | |
| 3231 # | |
| 3232 # Key 144 description: Anot%A%Anot%A | |
| 3233 # | |
| 3234 sub _Generate166KeySetKey144 { | |
| 3235 my($This) = @_; | |
| 3236 my($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, @NbrAtomsSymbols, @NbrAtomsBondSymbols); | |
| 3237 | |
| 3238 ($BondAtomSymbol1, $BondAtomSymbol2) = ('A', 'A'); | |
| 3239 $BondSymbol = '%'; | |
| 3240 | |
| 3241 @NbrAtomsSymbols = (['A'], ['A']); | |
| 3242 @NbrAtomsBondSymbols = (['not%'], ['not%']); | |
| 3243 return $This->_DetectBondNeighborhoodKeys($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, \@NbrAtomsSymbols, \@NbrAtomsBondSymbols); | |
| 3244 } | |
| 3245 | |
| 3246 # Generate key 145 value as 1/0 indicating its presence/absence or count of its | |
| 3247 # presence in a molecule. | |
| 3248 # | |
| 3249 # Key 145 description: 6M RING > 1 | |
| 3250 # | |
| 3251 sub _Generate166KeySetKey145 { | |
| 3252 my($This) = @_; | |
| 3253 my($Molecule, $KeyValue, $RingSize, $NumOfRings); | |
| 3254 | |
| 3255 $RingSize = 6; | |
| 3256 $Molecule = $This->GetMolecule(); | |
| 3257 $NumOfRings = $Molecule->GetNumOfRingsWithSize($RingSize); | |
| 3258 | |
| 3259 if ($This->{KeyBits}) { | |
| 3260 $KeyValue = ($NumOfRings > 1) ? 1 : 0; | |
| 3261 } | |
| 3262 else { | |
| 3263 $KeyValue = $NumOfRings; | |
| 3264 } | |
| 3265 return $KeyValue; | |
| 3266 } | |
| 3267 | |
| 3268 # Generate key 146 value as 1/0 indicating its presence/absence or count of its | |
| 3269 # presence in a molecule. | |
| 3270 # | |
| 3271 # Key 146 description: O > 2 | |
| 3272 # | |
| 3273 sub _Generate166KeySetKey146 { | |
| 3274 my($This) = @_; | |
| 3275 my($MinKeyCount) = 3; | |
| 3276 | |
| 3277 return $This->_DetectAtomKeys('O', $MinKeyCount); | |
| 3278 } | |
| 3279 | |
| 3280 # Generate key 147 value as 1/0 indicating its presence/absence or count of its | |
| 3281 # presence in a molecule. | |
| 3282 # | |
| 3283 # Key 147 description: ACH2CH2A | |
| 3284 # | |
| 3285 sub _Generate166KeySetKey147 { | |
| 3286 my($This) = @_; | |
| 3287 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount); | |
| 3288 | |
| 3289 @CentralAtomsSymbols = ('A', 'C', 'C', 'A'); | |
| 3290 @CentralAtomsBondSymbols = (undef, undef, undef); | |
| 3291 @CentralAtomsMinHydrogenCount = (undef, 2, 2, undef); | |
| 3292 | |
| 3293 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount); | |
| 3294 } | |
| 3295 | |
| 3296 # Generate key 148 value as 1/0 indicating its presence/absence or count of its | |
| 3297 # presence in a molecule. | |
| 3298 # | |
| 3299 # Key 148 description: AQ(A)A | |
| 3300 # | |
| 3301 sub _Generate166KeySetKey148 { | |
| 3302 my($This) = @_; | |
| 3303 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3304 | |
| 3305 $CentralAtomSymbol = 'Q'; | |
| 3306 @NbrAtomSymbols = ('A', 'A', 'A'); | |
| 3307 @NbrBondSymbols = (undef, undef, undef); | |
| 3308 | |
| 3309 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3310 } | |
| 3311 | |
| 3312 # Generate key 149 value as 1/0 indicating its presence/absence or count of its | |
| 3313 # presence in a molecule. | |
| 3314 # | |
| 3315 # Key 149 description: CH3 > 1 | |
| 3316 # | |
| 3317 sub _Generate166KeySetKey149 { | |
| 3318 my($This) = @_; | |
| 3319 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (2, undef, 3); | |
| 3320 | |
| 3321 return $This->_DetectAtomKeys('C', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 3322 } | |
| 3323 | |
| 3324 # Generate key 150 value as 1/0 indicating its presence/absence or count of its | |
| 3325 # presence in a molecule. | |
| 3326 # | |
| 3327 # Key 150 description: A!A$A!A | |
| 3328 # | |
| 3329 sub _Generate166KeySetKey150 { | |
| 3330 my($This) = @_; | |
| 3331 my(@CentralAtomsSymbols, @CentralAtomsBondSymbols); | |
| 3332 | |
| 3333 @CentralAtomsSymbols = ('A', 'A', 'A', 'A'); | |
| 3334 @CentralAtomsBondSymbols = ('!', '$', '!'); | |
| 3335 | |
| 3336 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols); | |
| 3337 } | |
| 3338 | |
| 3339 # Generate key 151 value as 1/0 indicating its presence/absence or count of its | |
| 3340 # presence in a molecule. | |
| 3341 # | |
| 3342 # Key 151 description: NH | |
| 3343 # | |
| 3344 sub _Generate166KeySetKey151 { | |
| 3345 my($This) = @_; | |
| 3346 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (undef, undef, 1); | |
| 3347 | |
| 3348 return $This->_DetectAtomKeys('N', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 3349 } | |
| 3350 | |
| 3351 # Generate key 152 value as 1/0 indicating its presence/absence or count of its | |
| 3352 # presence in a molecule. | |
| 3353 # | |
| 3354 # Key 152 description: OC(C)C | |
| 3355 # | |
| 3356 sub _Generate166KeySetKey152 { | |
| 3357 my($This) = @_; | |
| 3358 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3359 | |
| 3360 $CentralAtomSymbol = 'C'; | |
| 3361 @NbrAtomSymbols = ('O', 'C', 'C'); | |
| 3362 @NbrBondSymbols = (undef, undef, undef); | |
| 3363 | |
| 3364 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3365 } | |
| 3366 | |
| 3367 # Generate key 153 value as 1/0 indicating its presence/absence or count of its | |
| 3368 # presence in a molecule. | |
| 3369 # | |
| 3370 # Key 153 description: QCH2A | |
| 3371 # | |
| 3372 sub _Generate166KeySetKey153 { | |
| 3373 my($This) = @_; | |
| 3374 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3375 | |
| 3376 $CentralAtomSymbol = 'C'; | |
| 3377 @NbrAtomSymbols = ('Q', 'A'); | |
| 3378 @NbrBondSymbols = (undef, undef); | |
| 3379 $MinKeyCount = undef; | |
| 3380 $CentralAtomMinHydrogenCount = 2; | |
| 3381 | |
| 3382 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 3383 } | |
| 3384 | |
| 3385 # Generate key 154 value as 1/0 indicating its presence/absence or count of its | |
| 3386 # presence in a molecule. | |
| 3387 # | |
| 3388 # Key 154 description: C=O | |
| 3389 # | |
| 3390 sub _Generate166KeySetKey154 { | |
| 3391 my($This) = @_; | |
| 3392 my($BondOrder) = 2; | |
| 3393 | |
| 3394 return $This->_DetectBondKeys('C', 'O', $BondOrder); | |
| 3395 } | |
| 3396 | |
| 3397 # Generate key 155 value as 1/0 indicating its presence/absence or count of its | |
| 3398 # presence in a molecule. | |
| 3399 # | |
| 3400 # Key 155 description: A!CH2!A | |
| 3401 # | |
| 3402 sub _Generate166KeySetKey155 { | |
| 3403 my($This) = @_; | |
| 3404 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3405 | |
| 3406 $CentralAtomSymbol = 'C'; | |
| 3407 @NbrAtomSymbols = ('A', 'A'); | |
| 3408 @NbrBondSymbols = ('!', '!'); | |
| 3409 $MinKeyCount = undef; | |
| 3410 $CentralAtomMinHydrogenCount = 2; | |
| 3411 | |
| 3412 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 3413 } | |
| 3414 | |
| 3415 # Generate key 156 value as 1/0 indicating its presence/absence or count of its | |
| 3416 # presence in a molecule. | |
| 3417 # | |
| 3418 # Key 156 description: NA(A)A | |
| 3419 # | |
| 3420 sub _Generate166KeySetKey156 { | |
| 3421 my($This) = @_; | |
| 3422 my($MinKeyCount, @CentralAtomsSymbols, @CentralAtomsBondSymbols, @CentralAtomsMinHydrogenCount, @CentralAtomNbrsAtomSymbols, @CentralAtomNbrsBondSymbols); | |
| 3423 | |
| 3424 @CentralAtomsSymbols = ('N', 'A', 'A'); | |
| 3425 @CentralAtomsBondSymbols = (undef, undef); | |
| 3426 @CentralAtomsMinHydrogenCount = (undef, undef, undef); | |
| 3427 | |
| 3428 @CentralAtomNbrsAtomSymbols = (undef, ['A'], undef); | |
| 3429 @CentralAtomNbrsBondSymbols = (undef, undef, undef); | |
| 3430 $MinKeyCount = undef; | |
| 3431 | |
| 3432 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, \@CentralAtomsBondSymbols, \@CentralAtomsMinHydrogenCount, $MinKeyCount, \@CentralAtomNbrsAtomSymbols, \@CentralAtomNbrsBondSymbols); | |
| 3433 } | |
| 3434 | |
| 3435 # Generate key 157 value as 1/0 indicating its presence/absence or count of its | |
| 3436 # presence in a molecule. | |
| 3437 # | |
| 3438 # Key 157 description: C-O | |
| 3439 # | |
| 3440 sub _Generate166KeySetKey157 { | |
| 3441 my($This) = @_; | |
| 3442 my($BondOrder) = 1; | |
| 3443 | |
| 3444 return $This->_DetectBondKeys('C', 'O', $BondOrder); | |
| 3445 } | |
| 3446 | |
| 3447 # Generate key 158 value as 1/0 indicating its presence/absence or count of its | |
| 3448 # presence in a molecule. | |
| 3449 # | |
| 3450 # Key 158 description: C-N | |
| 3451 # | |
| 3452 sub _Generate166KeySetKey158 { | |
| 3453 my($This) = @_; | |
| 3454 my($BondOrder) = 1; | |
| 3455 | |
| 3456 return $This->_DetectBondKeys('C', 'N', $BondOrder); | |
| 3457 } | |
| 3458 | |
| 3459 # Generate key 159 value as 1/0 indicating its presence/absence or count of its | |
| 3460 # presence in a molecule. | |
| 3461 # | |
| 3462 # Key 159 description: O > 1 | |
| 3463 # | |
| 3464 sub _Generate166KeySetKey159 { | |
| 3465 my($This) = @_; | |
| 3466 my($MinKeyCount) = 2; | |
| 3467 | |
| 3468 return $This->_DetectAtomKeys('O', $MinKeyCount); | |
| 3469 } | |
| 3470 | |
| 3471 # Generate key 160 value as 1/0 indicating its presence/absence or count of its | |
| 3472 # presence in a molecule. | |
| 3473 # | |
| 3474 # Key 160 description: CH3 | |
| 3475 # | |
| 3476 sub _Generate166KeySetKey160 { | |
| 3477 my($This) = @_; | |
| 3478 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (undef, undef, 3); | |
| 3479 | |
| 3480 return $This->_DetectAtomKeys('C', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 3481 } | |
| 3482 | |
| 3483 # Generate key 161 value as 1/0 indicating its presence/absence or count of its | |
| 3484 # presence in a molecule. | |
| 3485 # | |
| 3486 # Key 161 description: N | |
| 3487 # | |
| 3488 sub _Generate166KeySetKey161 { | |
| 3489 my($This) = @_; | |
| 3490 | |
| 3491 return $This->_DetectAtomKeys('N'); | |
| 3492 } | |
| 3493 | |
| 3494 # Generate key 162 value as 1/0 indicating its presence/absence or count of its | |
| 3495 # presence in a molecule. | |
| 3496 # | |
| 3497 # Key 162 description: AROMATIC | |
| 3498 # | |
| 3499 sub _Generate166KeySetKey162 { | |
| 3500 my($This) = @_; | |
| 3501 my($Atom, $Molecule, $KeyValue); | |
| 3502 | |
| 3503 # Check molecule aromatic property... | |
| 3504 $Molecule = $This->GetMolecule(); | |
| 3505 if ($Molecule->IsAromatic()) { | |
| 3506 return 1; | |
| 3507 } | |
| 3508 | |
| 3509 # Check aromatic property of each atom... | |
| 3510 $KeyValue = 1; | |
| 3511 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 3512 if (!$Atom->IsAromatic()) { | |
| 3513 $KeyValue = 0; | |
| 3514 last ATOM; | |
| 3515 } | |
| 3516 } | |
| 3517 return $KeyValue; | |
| 3518 } | |
| 3519 | |
| 3520 # Generate key 163 value as 1/0 indicating its presence/absence or count of its | |
| 3521 # presence in a molecule. | |
| 3522 # | |
| 3523 # Key 163 description: 6M RING | |
| 3524 # | |
| 3525 sub _Generate166KeySetKey163 { | |
| 3526 my($This) = @_; | |
| 3527 my($Molecule, $KeyValue, $RingSize, $NumOfRings); | |
| 3528 | |
| 3529 $RingSize = 6; | |
| 3530 $Molecule = $This->GetMolecule(); | |
| 3531 $NumOfRings = $Molecule->GetNumOfRingsWithSize($RingSize); | |
| 3532 | |
| 3533 if ($This->{KeyBits}) { | |
| 3534 $KeyValue = $NumOfRings ? 1 : 0; | |
| 3535 } | |
| 3536 else { | |
| 3537 $KeyValue = $NumOfRings; | |
| 3538 } | |
| 3539 return $KeyValue; | |
| 3540 } | |
| 3541 | |
| 3542 # Generate key 164 value as 1/0 indicating its presence/absence or count of its | |
| 3543 # presence in a molecule. | |
| 3544 # | |
| 3545 # Key 164 description: O | |
| 3546 # | |
| 3547 sub _Generate166KeySetKey164 { | |
| 3548 my($This) = @_; | |
| 3549 | |
| 3550 return $This->_DetectAtomKeys('O'); | |
| 3551 } | |
| 3552 | |
| 3553 # Generate key 165 value as 1/0 indicating its presence/absence or count of its | |
| 3554 # presence in a molecule. | |
| 3555 # | |
| 3556 # Key 165 description: RING | |
| 3557 # | |
| 3558 sub _Generate166KeySetKey165 { | |
| 3559 my($This) = @_; | |
| 3560 my($Molecule, $KeyValue, $NumOfRings); | |
| 3561 | |
| 3562 $Molecule = $This->GetMolecule(); | |
| 3563 $NumOfRings = $Molecule->GetNumOfRings(); | |
| 3564 | |
| 3565 if ($This->{KeyBits}) { | |
| 3566 $KeyValue = $NumOfRings ? 1 : 0; | |
| 3567 } | |
| 3568 else { | |
| 3569 $KeyValue = $NumOfRings; | |
| 3570 } | |
| 3571 return $KeyValue; | |
| 3572 } | |
| 3573 | |
| 3574 # Generate key 166 value as 1/0 indicating its presence/absence or count of its | |
| 3575 # presence in a molecule. | |
| 3576 # | |
| 3577 # Key 166 description: FRAGMENTS | |
| 3578 # | |
| 3579 sub _Generate166KeySetKey166 { | |
| 3580 my($This) = @_; | |
| 3581 my($Molecule, $KeyValue, $NumOfComponents); | |
| 3582 | |
| 3583 $Molecule = $This->GetMolecule(); | |
| 3584 $NumOfComponents = $Molecule->GetNumOfConnectedComponents(); | |
| 3585 | |
| 3586 if ($This->{KeyBits}) { | |
| 3587 $KeyValue = ($NumOfComponents > 1) ? 1 : 0; | |
| 3588 } | |
| 3589 else { | |
| 3590 $KeyValue = $NumOfComponents; | |
| 3591 } | |
| 3592 return $KeyValue; | |
| 3593 } | |
| 3594 | |
| 3595 ################################## | |
| 3596 # | |
| 3597 # Implementation of MDL MACCS 322 keys... | |
| 3598 # | |
| 3599 ################################## | |
| 3600 | |
| 3601 # Generate 322 keyset key 1 value as 1/0 indicating its presence/absence or | |
| 3602 # count of its presence in a molecule. | |
| 3603 # | |
| 3604 # Key 1 description: A(AAA) or AA(A)A - atom with at least three neighbors | |
| 3605 # | |
| 3606 sub _Generate322KeySetKey1 { | |
| 3607 my($This) = @_; | |
| 3608 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3609 | |
| 3610 $CentralAtomSymbol = 'A'; | |
| 3611 @NbrAtomSymbols = ('A', 'A', 'A'); | |
| 3612 @NbrBondSymbols = (undef, undef, undef); | |
| 3613 | |
| 3614 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3615 } | |
| 3616 | |
| 3617 # Generate 322 keyset key 2 value as 1/0 indicating its presence/absence or | |
| 3618 # count of its presence in a molecule. | |
| 3619 # | |
| 3620 # Key 2 description: Q - heteroatom | |
| 3621 # | |
| 3622 sub _Generate322KeySetKey2 { | |
| 3623 my($This) = @_; | |
| 3624 | |
| 3625 return $This->_DetectAtomKeys('Q'); | |
| 3626 } | |
| 3627 | |
| 3628 # Generate 322 keyset key 3 value as 1/0 indicating its presence/absence or | |
| 3629 # count of its presence in a molecule. | |
| 3630 # | |
| 3631 # Key 3 description: Anot%not-A - atom involved in one or more multiple bonds, not aromatic | |
| 3632 # | |
| 3633 sub _Generate322KeySetKey3 { | |
| 3634 my($This) = @_; | |
| 3635 my($BondSymbol) = 'not%not-'; | |
| 3636 | |
| 3637 return $This->_DetectBondKeys('A', 'A', $BondSymbol); | |
| 3638 } | |
| 3639 | |
| 3640 # Generate 322 keyset key 4 value as 1/0 indicating its presence/absence or | |
| 3641 # count of its presence in a molecule. | |
| 3642 # | |
| 3643 # Key 4 description: A(AAAA) or AA(A)(A)A - atom with at least four neighbors | |
| 3644 # | |
| 3645 sub _Generate322KeySetKey4 { | |
| 3646 my($This) = @_; | |
| 3647 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3648 | |
| 3649 $CentralAtomSymbol = 'A'; | |
| 3650 @NbrAtomSymbols = ('A', 'A', 'A', 'A'); | |
| 3651 @NbrBondSymbols = (undef, undef, undef, undef); | |
| 3652 | |
| 3653 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3654 } | |
| 3655 | |
| 3656 # Generate 322 keyset key 5 value as 1/0 indicating its presence/absence or | |
| 3657 # count of its presence in a molecule. | |
| 3658 # | |
| 3659 # Key 5 description: A(QQ) or QA(Q) - atom with at least two heteroatom neighbors | |
| 3660 # | |
| 3661 sub _Generate322KeySetKey5 { | |
| 3662 my($This) = @_; | |
| 3663 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3664 | |
| 3665 $CentralAtomSymbol = 'A'; | |
| 3666 @NbrAtomSymbols = ('Q', 'Q'); | |
| 3667 @NbrBondSymbols = (undef, undef); | |
| 3668 | |
| 3669 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3670 } | |
| 3671 | |
| 3672 # Generate 322 keyset key 6 value as 1/0 indicating its presence/absence or | |
| 3673 # count of its presence in a molecule. | |
| 3674 # | |
| 3675 # Key 6 description: A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors | |
| 3676 # | |
| 3677 sub _Generate322KeySetKey6 { | |
| 3678 my($This) = @_; | |
| 3679 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3680 | |
| 3681 $CentralAtomSymbol = 'A'; | |
| 3682 @NbrAtomSymbols = ('Q', 'Q', 'Q'); | |
| 3683 @NbrBondSymbols = (undef, undef, undef); | |
| 3684 | |
| 3685 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3686 } | |
| 3687 | |
| 3688 # Generate 322 keyset key 7 value as 1/0 indicating its presence/absence or | |
| 3689 # count of its presence in a molecule. | |
| 3690 # | |
| 3691 # Key 7 description: QH - heteroatom with at least one hydrogen attached | |
| 3692 # | |
| 3693 sub _Generate322KeySetKey7 { | |
| 3694 my($This) = @_; | |
| 3695 my($MinKeyCount, $IsInRing, $MinHydrogenCount) = (undef, undef, 1); | |
| 3696 | |
| 3697 return $This->_DetectAtomKeys('Q', $MinKeyCount, $IsInRing, $MinHydrogenCount); | |
| 3698 } | |
| 3699 | |
| 3700 # Generate 322 keyset key 8 value as 1/0 indicating its presence/absence or | |
| 3701 # count of its presence in a molecule. | |
| 3702 # | |
| 3703 # Key 8 description: CH2(AA) or ACH2A - carbon with at least two single bonds and at least two hydrogens attached | |
| 3704 # | |
| 3705 sub _Generate322KeySetKey8 { | |
| 3706 my($This) = @_; | |
| 3707 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3708 | |
| 3709 $CentralAtomSymbol = 'C'; | |
| 3710 @NbrAtomSymbols = ('A', 'A'); | |
| 3711 @NbrBondSymbols = (undef, undef); | |
| 3712 $MinKeyCount = undef; | |
| 3713 $CentralAtomMinHydrogenCount = 2; | |
| 3714 | |
| 3715 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 3716 } | |
| 3717 | |
| 3718 # Generate 322 keyset key 9 value as 1/0 indicating its presence/absence or | |
| 3719 # count of its presence in a molecule. | |
| 3720 # | |
| 3721 # Key 9 description: CH3(A) or ACH3 - carbon with at least one single bond and at least three hydrogens attached | |
| 3722 # | |
| 3723 sub _Generate322KeySetKey9 { | |
| 3724 my($This) = @_; | |
| 3725 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3726 | |
| 3727 $CentralAtomSymbol = 'C'; | |
| 3728 @NbrAtomSymbols = ('A'); | |
| 3729 @NbrBondSymbols = (undef); | |
| 3730 $MinKeyCount = undef; | |
| 3731 $CentralAtomMinHydrogenCount = 3; | |
| 3732 | |
| 3733 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount); | |
| 3734 } | |
| 3735 | |
| 3736 # Generate 322 keyset key 10 value as 1/0 indicating its presence/absence or | |
| 3737 # count of its presence in a molecule. | |
| 3738 # | |
| 3739 # Key 10 description: Halogen | |
| 3740 # | |
| 3741 sub _Generate322KeySetKey10 { | |
| 3742 my($This) = @_; | |
| 3743 | |
| 3744 return $This->_DetectAtomKeys('X'); | |
| 3745 } | |
| 3746 | |
| 3747 # Generate 322 keyset key 11 value as 1/0 indicating its presence/absence or | |
| 3748 # count of its presence in a molecule. | |
| 3749 # | |
| 3750 # Key 11 description: A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds | |
| 3751 # | |
| 3752 sub _Generate322KeySetKey11 { | |
| 3753 my($This) = @_; | |
| 3754 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3755 | |
| 3756 $CentralAtomSymbol = 'A'; | |
| 3757 @NbrAtomSymbols = ('A', 'A', 'A'); | |
| 3758 @NbrBondSymbols = ('-', '-', '-'); | |
| 3759 | |
| 3760 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3761 } | |
| 3762 | |
| 3763 # Generate 322 keyset key 12 value as 1/0 indicating its presence/absence or | |
| 3764 # count of its presence in a molecule. | |
| 3765 # | |
| 3766 # Key 12 description: AAAAAA@1 >= 2 - atom is in at least two different six-membered rings | |
| 3767 # | |
| 3768 sub _Generate322KeySetKey12 { | |
| 3769 my($This) = @_; | |
| 3770 my($Atom, $KeyValue, $RingSize, $NumOfRings); | |
| 3771 | |
| 3772 $RingSize = 6; | |
| 3773 $KeyValue = 0; | |
| 3774 | |
| 3775 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 3776 if (!$This->_IsAtom($Atom)) { | |
| 3777 next ATOM; | |
| 3778 } | |
| 3779 $NumOfRings = $Atom->GetNumOfRingsWithSize($RingSize); | |
| 3780 if ($NumOfRings >= 2) { | |
| 3781 $KeyValue++; | |
| 3782 if ($This->{KeyBits}) { | |
| 3783 $KeyValue = 1; | |
| 3784 last ATOM; | |
| 3785 } | |
| 3786 } | |
| 3787 } | |
| 3788 return $KeyValue; | |
| 3789 } | |
| 3790 | |
| 3791 # Generate 322 keyset key 13 value as 1/0 indicating its presence/absence or | |
| 3792 # count of its presence in a molecule. | |
| 3793 # | |
| 3794 # Key 13 description: A($A$A$A) or A$A($A)$A - atom has more than two ring bonds (at least three ring bonds) | |
| 3795 # | |
| 3796 sub _Generate322KeySetKey13 { | |
| 3797 my($This) = @_; | |
| 3798 my($CentralAtomSymbol, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3799 | |
| 3800 $CentralAtomSymbol = 'A'; | |
| 3801 @NbrAtomSymbols = ('A', 'A', 'A'); | |
| 3802 @NbrBondSymbols = ('$', '$', '$'); | |
| 3803 | |
| 3804 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3805 } | |
| 3806 | |
| 3807 # Generate 322 keyset key 14 value as 1/0 indicating its presence/absence or | |
| 3808 # count of its presence in a molecule. | |
| 3809 # | |
| 3810 # Key 14 description: A$A!A$A - atom is at a ring/chain boundary. When a comparison is | |
| 3811 # done with another atom the path passes through the chain bond. | |
| 3812 # | |
| 3813 sub _Generate322KeySetKey14 { | |
| 3814 my($This) = @_; | |
| 3815 my($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, @NbrAtomsSymbols, @NbrAtomsBondSymbols); | |
| 3816 | |
| 3817 ($BondAtomSymbol1, $BondAtomSymbol2) = ('A', 'A'); | |
| 3818 $BondSymbol = '!'; | |
| 3819 | |
| 3820 @NbrAtomsSymbols = (['A'], ['A']); | |
| 3821 @NbrAtomsBondSymbols = (['$'], ['$']); | |
| 3822 return $This->_DetectBondNeighborhoodKeys($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, \@NbrAtomsSymbols, \@NbrAtomsBondSymbols); | |
| 3823 } | |
| 3824 | |
| 3825 # Generate 322 keyset key 15 value as 1/0 indicating its presence/absence or | |
| 3826 # count of its presence in a molecule. | |
| 3827 # | |
| 3828 # Key 15 description: Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. | |
| 3829 # When a comparison is done with another atom the path passes through the aromatic bond. | |
| 3830 # | |
| 3831 sub _Generate322KeySetKey15 { | |
| 3832 my($This) = @_; | |
| 3833 my($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, @NbrAtomsSymbols, @NbrAtomsBondSymbols); | |
| 3834 | |
| 3835 ($BondAtomSymbol1, $BondAtomSymbol2) = ('A', 'A'); | |
| 3836 $BondSymbol = '%'; | |
| 3837 | |
| 3838 @NbrAtomsSymbols = (['A'], ['A']); | |
| 3839 @NbrAtomsBondSymbols = (['not%'], ['not%']); | |
| 3840 return $This->_DetectBondNeighborhoodKeys($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, \@NbrAtomsSymbols, \@NbrAtomsBondSymbols); | |
| 3841 } | |
| 3842 | |
| 3843 # Generate 322 keyset key 16 value as 1/0 indicating its presence/absence or | |
| 3844 # count of its presence in a molecule. | |
| 3845 # | |
| 3846 # Key 16 description: A!A!A - atom with more than one chain bond | |
| 3847 # | |
| 3848 sub _Generate322KeySetKey16 { | |
| 3849 my($This) = @_; | |
| 3850 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 3851 | |
| 3852 $CentralAtomSymbol = 'A'; | |
| 3853 @NbrAtomSymbols = ('A', 'A'); | |
| 3854 @NbrBondSymbols = ('!', '!'); | |
| 3855 | |
| 3856 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 3857 } | |
| 3858 | |
| 3859 # Generate 322 keyset key 17 value as 1/0 indicating its presence/absence or | |
| 3860 # count of its presence in a molecule. | |
| 3861 # | |
| 3862 # Key 17 description: A!A$A!A - atom is at a ring/chain boundary. When a comparison | |
| 3863 # is done with another atom the path passes through the ring bond. | |
| 3864 # | |
| 3865 sub _Generate322KeySetKey17 { | |
| 3866 my($This) = @_; | |
| 3867 my($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, @NbrAtomsSymbols, @NbrAtomsBondSymbols); | |
| 3868 | |
| 3869 ($BondAtomSymbol1, $BondAtomSymbol2) = ('A', 'A'); | |
| 3870 $BondSymbol = '$'; | |
| 3871 | |
| 3872 @NbrAtomsSymbols = (['A'], ['A']); | |
| 3873 @NbrAtomsBondSymbols = (['!'], ['!']); | |
| 3874 return $This->_DetectBondNeighborhoodKeys($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, \@NbrAtomsSymbols, \@NbrAtomsBondSymbols); | |
| 3875 } | |
| 3876 | |
| 3877 # Generate 322 keyset key 18 value as 1/0 indicating its presence/absence or | |
| 3878 # count of its presence in a molecule. | |
| 3879 # | |
| 3880 # Key 18 description: A%Anot%A%A - atom is at an aromatic/nonaromatic boundary. | |
| 3881 # When a comparison is done with another atom the path passes through | |
| 3882 # the nonaromatic bond | |
| 3883 # | |
| 3884 sub _Generate322KeySetKey18 { | |
| 3885 my($This) = @_; | |
| 3886 my($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, @NbrAtomsSymbols, @NbrAtomsBondSymbols); | |
| 3887 | |
| 3888 ($BondAtomSymbol1, $BondAtomSymbol2) = ('A', 'A'); | |
| 3889 $BondSymbol = 'not%'; | |
| 3890 | |
| 3891 @NbrAtomsSymbols = (['A'], ['A']); | |
| 3892 @NbrAtomsBondSymbols = (['%'], ['%']); | |
| 3893 return $This->_DetectBondNeighborhoodKeys($BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, \@NbrAtomsSymbols, \@NbrAtomsBondSymbols); | |
| 3894 } | |
| 3895 | |
| 3896 # Generate 322 keyset key 19 value as 1/0 indicating its presence/absence or | |
| 3897 # count of its presence in a molecule. | |
| 3898 # | |
| 3899 # Key 19 description: HETEROCYCLE - atom is a heteroatom in a ring. | |
| 3900 # | |
| 3901 sub _Generate322KeySetKey19 { | |
| 3902 my($This) = @_; | |
| 3903 my($MinKeyCount, $IsInRing) = (undef, 1); | |
| 3904 | |
| 3905 return $This->_DetectAtomKeys('Q', $MinKeyCount, $IsInRing); | |
| 3906 } | |
| 3907 | |
| 3908 # Generate 322 keyset key 20 value as 1/0 indicating its presence/absence or | |
| 3909 # count of its presence in a molecule. | |
| 3910 # | |
| 3911 # Key 20 description: rare properties: atom with five or more neighbors, atom in four | |
| 3912 # or more rings, or atom types other than H, C, N, O, S, F, Cl, Br, or I | |
| 3913 # | |
| 3914 sub _Generate322KeySetKey20 { | |
| 3915 my($This) = @_; | |
| 3916 my($Atom, $KeyValue); | |
| 3917 | |
| 3918 $KeyValue = 0; | |
| 3919 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 3920 if (!($Atom->GetAtomicNumber() !~ /^(1|6|7|8|9|16|17|35|53)$/) || ($Atom->GetNumOfRings() >= 4) || ($Atom->GetNumOfNeighbors() >= 5) ) { | |
| 3921 next ATOM; | |
| 3922 } | |
| 3923 $KeyValue++; | |
| 3924 if ($This->{KeyBits}) { | |
| 3925 $KeyValue = 1; | |
| 3926 last ATOM; | |
| 3927 } | |
| 3928 } | |
| 3929 return $KeyValue; | |
| 3930 } | |
| 3931 | |
| 3932 # Generate 322 keyset key 21 value as 1/0 indicating its presence/absence or | |
| 3933 # count of its presence in a molecule. | |
| 3934 # | |
| 3935 # Key 21 description: rare properties: atom has a charge, is an isotope, has | |
| 3936 # two or more multiple bonds, or has a triple bond. | |
| 3937 # | |
| 3938 sub _Generate322KeySetKey21 { | |
| 3939 my($This) = @_; | |
| 3940 my($Atom, $KeyValue); | |
| 3941 | |
| 3942 $KeyValue = 0; | |
| 3943 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 3944 if ( !($Atom->IsIsotope() || $Atom->GetFormalCharge()) ) { | |
| 3945 # Look for multiple and triple bonds... | |
| 3946 my($Bond, $NumOfTripleBonds, $NumOfMultipleBonds); | |
| 3947 | |
| 3948 ($NumOfTripleBonds, $NumOfMultipleBonds) = (0, 0); | |
| 3949 BOND: for $Bond ($Atom->GetBonds()) { | |
| 3950 if ($Bond->IsSingle()) { next BOND; } | |
| 3951 if ($Bond->IsDouble()) { $NumOfMultipleBonds++; next BOND; } | |
| 3952 if ($Bond->IsTriple()) { $NumOfTripleBonds++; next BOND; } | |
| 3953 } | |
| 3954 if ( !($NumOfTripleBonds || ($NumOfMultipleBonds >= 2)) ) { | |
| 3955 next ATOM; | |
| 3956 } | |
| 3957 } | |
| 3958 $KeyValue++; | |
| 3959 if ($This->{KeyBits}) { | |
| 3960 $KeyValue = 1; | |
| 3961 last ATOM; | |
| 3962 } | |
| 3963 } | |
| 3964 return $KeyValue; | |
| 3965 } | |
| 3966 | |
| 3967 # Generate 322 keyset key 22 value as 1/0 indicating its presence/absence or | |
| 3968 # count of its presence in a molecule. | |
| 3969 # | |
| 3970 # Key 22 description: N - nitrogen | |
| 3971 # | |
| 3972 sub _Generate322KeySetKey22 { | |
| 3973 my($This) = @_; | |
| 3974 | |
| 3975 return $This->_DetectAtomKeys('N'); | |
| 3976 } | |
| 3977 | |
| 3978 # Generate 322 keyset key 23 value as 1/0 indicating its presence/absence or | |
| 3979 # count of its presence in a molecule. | |
| 3980 # | |
| 3981 # Key 23 description: S - sulfur | |
| 3982 # | |
| 3983 sub _Generate322KeySetKey23 { | |
| 3984 my($This) = @_; | |
| 3985 | |
| 3986 return $This->_DetectAtomKeys('S'); | |
| 3987 } | |
| 3988 | |
| 3989 # Generate 322 keyset key 24 value as 1/0 indicating its presence/absence or | |
| 3990 # count of its presence in a molecule. | |
| 3991 # | |
| 3992 # Key 24 description: O - oxygen | |
| 3993 # | |
| 3994 sub _Generate322KeySetKey24 { | |
| 3995 my($This) = @_; | |
| 3996 | |
| 3997 return $This->_DetectAtomKeys('O'); | |
| 3998 } | |
| 3999 | |
| 4000 # Generate 322 keyset key 25 value as 1/0 indicating its presence/absence or | |
| 4001 # count of its presence in a molecule. | |
| 4002 # | |
| 4003 # Key 25 description: A(AA)A(A)A(AA) - atom has two neighbors, each with | |
| 4004 # three or more neighbors (including the central atom). | |
| 4005 # | |
| 4006 sub _Generate322KeySetKey25 { | |
| 4007 my($This) = @_; | |
| 4008 my($MinKeyCount, @CentralAtomsSymbols, @NbrAtomsSymbols); | |
| 4009 | |
| 4010 @CentralAtomsSymbols = ('A', 'A', 'A'); | |
| 4011 @NbrAtomsSymbols = (['A', 'A'], ['A'], ['A', 'A']); | |
| 4012 | |
| 4013 return $This->_DetectExtendedAtomNeighborhoodKeys(\@CentralAtomsSymbols, undef, undef, undef, \@NbrAtomsSymbols); | |
| 4014 } | |
| 4015 | |
| 4016 # Generate 322 keyset key 26 value as 1/0 indicating its presence/absence or | |
| 4017 # count of its presence in a molecule. | |
| 4018 # | |
| 4019 # Key 26 description: CH2ACH2 - atom has two hydrocarbon (CH2) neighbors | |
| 4020 # | |
| 4021 sub _Generate322KeySetKey26 { | |
| 4022 my($This) = @_; | |
| 4023 my($CentralAtomSymbol, $CentralAtomMinHydrogenCount, $MinKeyCount, @NbrAtomSymbols, @NbrBondSymbols, @NbrAtomMinHydrogenCount); | |
| 4024 | |
| 4025 $CentralAtomSymbol = 'A'; | |
| 4026 $CentralAtomMinHydrogenCount = undef; | |
| 4027 | |
| 4028 @NbrAtomSymbols = ('C', 'C'); | |
| 4029 @NbrBondSymbols = (undef, undef); | |
| 4030 @NbrAtomMinHydrogenCount = (2, 2); | |
| 4031 | |
| 4032 $MinKeyCount = undef; | |
| 4033 | |
| 4034 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinKeyCount, $CentralAtomMinHydrogenCount, \@NbrAtomMinHydrogenCount); | |
| 4035 } | |
| 4036 | |
| 4037 # Generate 322 keyset key 27 value as 1/0 indicating its presence/absence or | |
| 4038 # count of its presence in a molecule. | |
| 4039 # | |
| 4040 # Key 27 description: C(CC) | |
| 4041 # | |
| 4042 sub _Generate322KeySetKey27 { | |
| 4043 my($This) = @_; | |
| 4044 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4045 | |
| 4046 $CentralAtomSymbol = 'C'; | |
| 4047 @NbrAtomSymbols = ('C', 'C'); | |
| 4048 @NbrBondSymbols = (undef, undef); | |
| 4049 | |
| 4050 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4051 } | |
| 4052 | |
| 4053 # Generate 322 keyset key 28 value as 1/0 indicating its presence/absence or | |
| 4054 # count of its presence in a molecule. | |
| 4055 # | |
| 4056 # Key 28 description: C(CCC) | |
| 4057 # | |
| 4058 sub _Generate322KeySetKey28 { | |
| 4059 my($This) = @_; | |
| 4060 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4061 | |
| 4062 $CentralAtomSymbol = 'C'; | |
| 4063 @NbrAtomSymbols = ('C', 'C', 'C'); | |
| 4064 @NbrBondSymbols = (undef, undef, undef); | |
| 4065 | |
| 4066 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4067 } | |
| 4068 | |
| 4069 # Generate 322 keyset key 29 value as 1/0 indicating its presence/absence or | |
| 4070 # count of its presence in a molecule. | |
| 4071 # | |
| 4072 # Key 29 description: C(CN) | |
| 4073 # | |
| 4074 sub _Generate322KeySetKey29 { | |
| 4075 my($This) = @_; | |
| 4076 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4077 | |
| 4078 $CentralAtomSymbol = 'C'; | |
| 4079 @NbrAtomSymbols = ('C', 'N'); | |
| 4080 @NbrBondSymbols = (undef, undef); | |
| 4081 | |
| 4082 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4083 } | |
| 4084 | |
| 4085 # Generate 322 keyset key 30 value as 1/0 indicating its presence/absence or | |
| 4086 # count of its presence in a molecule. | |
| 4087 # | |
| 4088 # Key 30 description: C(CCN) | |
| 4089 # | |
| 4090 sub _Generate322KeySetKey30 { | |
| 4091 my($This) = @_; | |
| 4092 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4093 | |
| 4094 $CentralAtomSymbol = 'C'; | |
| 4095 @NbrAtomSymbols = ('C', 'C', 'N'); | |
| 4096 @NbrBondSymbols = (undef, undef, undef); | |
| 4097 | |
| 4098 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4099 } | |
| 4100 | |
| 4101 # Generate 322 keyset key 31 value as 1/0 indicating its presence/absence or | |
| 4102 # count of its presence in a molecule. | |
| 4103 # | |
| 4104 # Key 31 description: C(NN) | |
| 4105 # | |
| 4106 sub _Generate322KeySetKey31 { | |
| 4107 my($This) = @_; | |
| 4108 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4109 | |
| 4110 $CentralAtomSymbol = 'C'; | |
| 4111 @NbrAtomSymbols = ('N', 'N'); | |
| 4112 @NbrBondSymbols = (undef, undef); | |
| 4113 | |
| 4114 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4115 } | |
| 4116 | |
| 4117 # Generate 322 keyset key 32 value as 1/0 indicating its presence/absence or | |
| 4118 # count of its presence in a molecule. | |
| 4119 # | |
| 4120 # Key 32 description: C(NNC) | |
| 4121 # | |
| 4122 sub _Generate322KeySetKey32 { | |
| 4123 my($This) = @_; | |
| 4124 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4125 | |
| 4126 $CentralAtomSymbol = 'C'; | |
| 4127 @NbrAtomSymbols = ('N', 'N', 'C'); | |
| 4128 @NbrBondSymbols = (undef, undef, undef); | |
| 4129 | |
| 4130 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4131 } | |
| 4132 | |
| 4133 # Generate 322 keyset key 33 value as 1/0 indicating its presence/absence or | |
| 4134 # count of its presence in a molecule. | |
| 4135 # | |
| 4136 # Key 33 description: C(NNN) | |
| 4137 # | |
| 4138 sub _Generate322KeySetKey33 { | |
| 4139 my($This) = @_; | |
| 4140 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4141 | |
| 4142 $CentralAtomSymbol = 'C'; | |
| 4143 @NbrAtomSymbols = ('N', 'N', 'N'); | |
| 4144 @NbrBondSymbols = (undef, undef, undef); | |
| 4145 | |
| 4146 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4147 } | |
| 4148 | |
| 4149 # Generate 322 keyset key 34 value as 1/0 indicating its presence/absence or | |
| 4150 # count of its presence in a molecule. | |
| 4151 # | |
| 4152 # Key 34 description: C(CO) | |
| 4153 # | |
| 4154 sub _Generate322KeySetKey34 { | |
| 4155 my($This) = @_; | |
| 4156 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4157 | |
| 4158 $CentralAtomSymbol = 'C'; | |
| 4159 @NbrAtomSymbols = ('C', 'O'); | |
| 4160 @NbrBondSymbols = (undef, undef); | |
| 4161 | |
| 4162 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4163 } | |
| 4164 | |
| 4165 # Generate 322 keyset key 35 value as 1/0 indicating its presence/absence or | |
| 4166 # count of its presence in a molecule. | |
| 4167 # | |
| 4168 # Key 35 description: C(CCO) | |
| 4169 # | |
| 4170 sub _Generate322KeySetKey35 { | |
| 4171 my($This) = @_; | |
| 4172 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4173 | |
| 4174 $CentralAtomSymbol = 'C'; | |
| 4175 @NbrAtomSymbols = ('C', 'C', 'O'); | |
| 4176 @NbrBondSymbols = (undef, undef, undef); | |
| 4177 | |
| 4178 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4179 } | |
| 4180 | |
| 4181 # Generate 322 keyset key 36 value as 1/0 indicating its presence/absence or | |
| 4182 # count of its presence in a molecule. | |
| 4183 # | |
| 4184 # Key 36 description: C(NO) | |
| 4185 # | |
| 4186 sub _Generate322KeySetKey36 { | |
| 4187 my($This) = @_; | |
| 4188 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4189 | |
| 4190 $CentralAtomSymbol = 'C'; | |
| 4191 @NbrAtomSymbols = ('N', 'O'); | |
| 4192 @NbrBondSymbols = (undef, undef); | |
| 4193 | |
| 4194 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4195 } | |
| 4196 | |
| 4197 # Generate 322 keyset key 37 value as 1/0 indicating its presence/absence or | |
| 4198 # count of its presence in a molecule. | |
| 4199 # | |
| 4200 # Key 37 description: C(NCO) | |
| 4201 # | |
| 4202 sub _Generate322KeySetKey37 { | |
| 4203 my($This) = @_; | |
| 4204 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4205 | |
| 4206 $CentralAtomSymbol = 'C'; | |
| 4207 @NbrAtomSymbols = ('N', 'C', 'O'); | |
| 4208 @NbrBondSymbols = (undef, undef, undef); | |
| 4209 | |
| 4210 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4211 } | |
| 4212 | |
| 4213 # Generate 322 keyset key 38 value as 1/0 indicating its presence/absence or | |
| 4214 # count of its presence in a molecule. | |
| 4215 # | |
| 4216 # Key 38 description: C(NNO) | |
| 4217 # | |
| 4218 sub _Generate322KeySetKey38 { | |
| 4219 my($This) = @_; | |
| 4220 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4221 | |
| 4222 $CentralAtomSymbol = 'C'; | |
| 4223 @NbrAtomSymbols = ('N', 'N', 'O'); | |
| 4224 @NbrBondSymbols = (undef, undef, undef); | |
| 4225 | |
| 4226 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4227 } | |
| 4228 | |
| 4229 # Generate 322 keyset key 39 value as 1/0 indicating its presence/absence or | |
| 4230 # count of its presence in a molecule. | |
| 4231 # | |
| 4232 # Key 39 description: C(OO) | |
| 4233 # | |
| 4234 sub _Generate322KeySetKey39 { | |
| 4235 my($This) = @_; | |
| 4236 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4237 | |
| 4238 $CentralAtomSymbol = 'C'; | |
| 4239 @NbrAtomSymbols = ('O', 'O'); | |
| 4240 @NbrBondSymbols = (undef, undef); | |
| 4241 | |
| 4242 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4243 } | |
| 4244 | |
| 4245 # Generate 322 keyset key 40 value as 1/0 indicating its presence/absence or | |
| 4246 # count of its presence in a molecule. | |
| 4247 # | |
| 4248 # Key 40 description: C(COO) | |
| 4249 # | |
| 4250 sub _Generate322KeySetKey40 { | |
| 4251 my($This) = @_; | |
| 4252 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4253 | |
| 4254 $CentralAtomSymbol = 'C'; | |
| 4255 @NbrAtomSymbols = ('C', 'O', 'O'); | |
| 4256 @NbrBondSymbols = (undef, undef, undef); | |
| 4257 | |
| 4258 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4259 } | |
| 4260 | |
| 4261 # Generate 322 keyset key 41 value as 1/0 indicating its presence/absence or | |
| 4262 # count of its presence in a molecule. | |
| 4263 # | |
| 4264 # Key 41 description: C(NOO) | |
| 4265 # | |
| 4266 sub _Generate322KeySetKey41 { | |
| 4267 my($This) = @_; | |
| 4268 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4269 | |
| 4270 $CentralAtomSymbol = 'C'; | |
| 4271 @NbrAtomSymbols = ('N', 'O', 'O'); | |
| 4272 @NbrBondSymbols = (undef, undef, undef); | |
| 4273 | |
| 4274 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4275 } | |
| 4276 | |
| 4277 # Generate 322 keyset key 42 value as 1/0 indicating its presence/absence or | |
| 4278 # count of its presence in a molecule. | |
| 4279 # | |
| 4280 # Key 42 description: C(OOO) | |
| 4281 # | |
| 4282 sub _Generate322KeySetKey42 { | |
| 4283 my($This) = @_; | |
| 4284 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4285 | |
| 4286 $CentralAtomSymbol = 'C'; | |
| 4287 @NbrAtomSymbols = ('O', 'O', 'O'); | |
| 4288 @NbrBondSymbols = (undef, undef, undef); | |
| 4289 | |
| 4290 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4291 } | |
| 4292 | |
| 4293 # Generate 322 keyset key 43 value as 1/0 indicating its presence/absence or | |
| 4294 # count of its presence in a molecule. | |
| 4295 # | |
| 4296 # Key 43 description: Q(CC) | |
| 4297 # | |
| 4298 sub _Generate322KeySetKey43 { | |
| 4299 my($This) = @_; | |
| 4300 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4301 | |
| 4302 $CentralAtomSymbol = 'Q'; | |
| 4303 @NbrAtomSymbols = ('C', 'C'); | |
| 4304 @NbrBondSymbols = (undef, undef); | |
| 4305 | |
| 4306 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4307 } | |
| 4308 | |
| 4309 # Generate 322 keyset key 44 value as 1/0 indicating its presence/absence or | |
| 4310 # count of its presence in a molecule. | |
| 4311 # | |
| 4312 # Key 44 description: Q(CCC) | |
| 4313 # | |
| 4314 sub _Generate322KeySetKey44 { | |
| 4315 my($This) = @_; | |
| 4316 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4317 | |
| 4318 $CentralAtomSymbol = 'Q'; | |
| 4319 @NbrAtomSymbols = ('C', 'C', 'C'); | |
| 4320 @NbrBondSymbols = (undef, undef, undef); | |
| 4321 | |
| 4322 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4323 } | |
| 4324 | |
| 4325 # Generate 322 keyset key 45 value as 1/0 indicating its presence/absence or | |
| 4326 # count of its presence in a molecule. | |
| 4327 # | |
| 4328 # Key 45 description: Q(CN) | |
| 4329 # | |
| 4330 sub _Generate322KeySetKey45 { | |
| 4331 my($This) = @_; | |
| 4332 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4333 | |
| 4334 $CentralAtomSymbol = 'Q'; | |
| 4335 @NbrAtomSymbols = ('C', 'N'); | |
| 4336 @NbrBondSymbols = (undef, undef); | |
| 4337 | |
| 4338 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4339 } | |
| 4340 | |
| 4341 # Generate 322 keyset key 46 value as 1/0 indicating its presence/absence or | |
| 4342 # count of its presence in a molecule. | |
| 4343 # | |
| 4344 # Key 46 description: Q(CCN) | |
| 4345 # | |
| 4346 sub _Generate322KeySetKey46 { | |
| 4347 my($This) = @_; | |
| 4348 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4349 | |
| 4350 $CentralAtomSymbol = 'Q'; | |
| 4351 @NbrAtomSymbols = ('C', 'C', 'N'); | |
| 4352 @NbrBondSymbols = (undef, undef, undef); | |
| 4353 | |
| 4354 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4355 } | |
| 4356 | |
| 4357 # Generate 322 keyset key 47 value as 1/0 indicating its presence/absence or | |
| 4358 # count of its presence in a molecule. | |
| 4359 # | |
| 4360 # Key 47 description: Q(NN) | |
| 4361 # | |
| 4362 sub _Generate322KeySetKey47 { | |
| 4363 my($This) = @_; | |
| 4364 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4365 | |
| 4366 $CentralAtomSymbol = 'Q'; | |
| 4367 @NbrAtomSymbols = ('N', 'N'); | |
| 4368 @NbrBondSymbols = (undef, undef); | |
| 4369 | |
| 4370 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4371 } | |
| 4372 | |
| 4373 # Generate 322 keyset key 48 value as 1/0 indicating its presence/absence or | |
| 4374 # count of its presence in a molecule. | |
| 4375 # | |
| 4376 # Key 48 description: Q(CNN) | |
| 4377 # | |
| 4378 sub _Generate322KeySetKey48 { | |
| 4379 my($This) = @_; | |
| 4380 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4381 | |
| 4382 $CentralAtomSymbol = 'Q'; | |
| 4383 @NbrAtomSymbols = ('C', 'N', 'N'); | |
| 4384 @NbrBondSymbols = (undef, undef, undef); | |
| 4385 | |
| 4386 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4387 } | |
| 4388 | |
| 4389 # Generate 322 keyset key 49 value as 1/0 indicating its presence/absence or | |
| 4390 # count of its presence in a molecule. | |
| 4391 # | |
| 4392 # Key 49 description: Q(NNN) | |
| 4393 # | |
| 4394 sub _Generate322KeySetKey49 { | |
| 4395 my($This) = @_; | |
| 4396 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4397 | |
| 4398 $CentralAtomSymbol = 'Q'; | |
| 4399 @NbrAtomSymbols = ('N', 'N', 'N'); | |
| 4400 @NbrBondSymbols = (undef, undef, undef); | |
| 4401 | |
| 4402 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4403 } | |
| 4404 | |
| 4405 # Generate 322 keyset key 50 value as 1/0 indicating its presence/absence or | |
| 4406 # count of its presence in a molecule. | |
| 4407 # | |
| 4408 # Key 50 description: Q(CO) | |
| 4409 # | |
| 4410 sub _Generate322KeySetKey50 { | |
| 4411 my($This) = @_; | |
| 4412 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4413 | |
| 4414 $CentralAtomSymbol = 'Q'; | |
| 4415 @NbrAtomSymbols = ('C', 'O'); | |
| 4416 @NbrBondSymbols = (undef, undef); | |
| 4417 | |
| 4418 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4419 } | |
| 4420 | |
| 4421 # Generate 322 keyset key 51 value as 1/0 indicating its presence/absence or | |
| 4422 # count of its presence in a molecule. | |
| 4423 # | |
| 4424 # Key 51 description: Q(CCO) | |
| 4425 # | |
| 4426 sub _Generate322KeySetKey51 { | |
| 4427 my($This) = @_; | |
| 4428 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4429 | |
| 4430 $CentralAtomSymbol = 'Q'; | |
| 4431 @NbrAtomSymbols = ('C', 'C', 'O'); | |
| 4432 @NbrBondSymbols = (undef, undef, undef); | |
| 4433 | |
| 4434 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4435 } | |
| 4436 | |
| 4437 # Generate 322 keyset key 52 value as 1/0 indicating its presence/absence or | |
| 4438 # count of its presence in a molecule. | |
| 4439 # | |
| 4440 # Key 52 description: Q(NO) | |
| 4441 # | |
| 4442 sub _Generate322KeySetKey52 { | |
| 4443 my($This) = @_; | |
| 4444 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4445 | |
| 4446 $CentralAtomSymbol = 'Q'; | |
| 4447 @NbrAtomSymbols = ('N', 'O'); | |
| 4448 @NbrBondSymbols = (undef, undef); | |
| 4449 | |
| 4450 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4451 } | |
| 4452 | |
| 4453 # Generate 322 keyset key 53 value as 1/0 indicating its presence/absence or | |
| 4454 # count of its presence in a molecule. | |
| 4455 # | |
| 4456 # Key 53 description: Q(CNO) | |
| 4457 # | |
| 4458 sub _Generate322KeySetKey53 { | |
| 4459 my($This) = @_; | |
| 4460 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4461 | |
| 4462 $CentralAtomSymbol = 'Q'; | |
| 4463 @NbrAtomSymbols = ('C', 'N', 'O'); | |
| 4464 @NbrBondSymbols = (undef, undef, undef); | |
| 4465 | |
| 4466 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4467 } | |
| 4468 | |
| 4469 # Generate 322 keyset key 54 value as 1/0 indicating its presence/absence or | |
| 4470 # count of its presence in a molecule. | |
| 4471 # | |
| 4472 # Key 54 description: Q(NNO) | |
| 4473 # | |
| 4474 sub _Generate322KeySetKey54 { | |
| 4475 my($This) = @_; | |
| 4476 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4477 | |
| 4478 $CentralAtomSymbol = 'Q'; | |
| 4479 @NbrAtomSymbols = ('N', 'N', 'O'); | |
| 4480 @NbrBondSymbols = (undef, undef, undef); | |
| 4481 | |
| 4482 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4483 } | |
| 4484 | |
| 4485 # Generate 322 keyset key 55 value as 1/0 indicating its presence/absence or | |
| 4486 # count of its presence in a molecule. | |
| 4487 # | |
| 4488 # Key 55 description: Q(OO) | |
| 4489 # | |
| 4490 sub _Generate322KeySetKey55 { | |
| 4491 my($This) = @_; | |
| 4492 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4493 | |
| 4494 $CentralAtomSymbol = 'Q'; | |
| 4495 @NbrAtomSymbols = ('O', 'O'); | |
| 4496 @NbrBondSymbols = (undef, undef); | |
| 4497 | |
| 4498 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4499 } | |
| 4500 | |
| 4501 # Generate 322 keyset key 56 value as 1/0 indicating its presence/absence or | |
| 4502 # count of its presence in a molecule. | |
| 4503 # | |
| 4504 # Key 56 description: Q(COO) | |
| 4505 # | |
| 4506 sub _Generate322KeySetKey56 { | |
| 4507 my($This) = @_; | |
| 4508 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4509 | |
| 4510 $CentralAtomSymbol = 'Q'; | |
| 4511 @NbrAtomSymbols = ('C', 'O', 'O'); | |
| 4512 @NbrBondSymbols = (undef, undef, undef); | |
| 4513 | |
| 4514 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4515 } | |
| 4516 | |
| 4517 # Generate 322 keyset key 57 value as 1/0 indicating its presence/absence or | |
| 4518 # count of its presence in a molecule. | |
| 4519 # | |
| 4520 # Key 57 description: Q(NOO) | |
| 4521 # | |
| 4522 sub _Generate322KeySetKey57 { | |
| 4523 my($This) = @_; | |
| 4524 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4525 | |
| 4526 $CentralAtomSymbol = 'Q'; | |
| 4527 @NbrAtomSymbols = ('N', 'O', 'O'); | |
| 4528 @NbrBondSymbols = (undef, undef, undef); | |
| 4529 | |
| 4530 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4531 } | |
| 4532 | |
| 4533 # Generate 322 keyset key 58 value as 1/0 indicating its presence/absence or | |
| 4534 # count of its presence in a molecule. | |
| 4535 # | |
| 4536 # Key 58 description: Q(OOO) | |
| 4537 # | |
| 4538 sub _Generate322KeySetKey58 { | |
| 4539 my($This) = @_; | |
| 4540 my($CentralAtomSymbol, @NbrAtomSymbols, @NbrBondSymbols); | |
| 4541 | |
| 4542 $CentralAtomSymbol = 'Q'; | |
| 4543 @NbrAtomSymbols = ('O', 'O', 'O'); | |
| 4544 @NbrBondSymbols = (undef, undef, undef); | |
| 4545 | |
| 4546 return $This->_DetectAtomNeighborhoodKeys($CentralAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols); | |
| 4547 } | |
| 4548 | |
| 4549 # Generate 322 keyset key 59 value as 1/0 indicating its presence/absence or | |
| 4550 # count of its presence in a molecule. | |
| 4551 # | |
| 4552 # Key 59 description: C-C | |
| 4553 # | |
| 4554 sub _Generate322KeySetKey59 { | |
| 4555 my($This) = @_; | |
| 4556 my($BondSymbol) = '-'; | |
| 4557 | |
| 4558 return $This->_DetectBondKeys('C', 'C', $BondSymbol); | |
| 4559 } | |
| 4560 | |
| 4561 # Generate 322 keyset key 60 value as 1/0 indicating its presence/absence or | |
| 4562 # count of its presence in a molecule. | |
| 4563 # | |
| 4564 # Key 60 description: C-N | |
| 4565 # | |
| 4566 sub _Generate322KeySetKey60 { | |
| 4567 my($This) = @_; | |
| 4568 my($BondSymbol) = '-'; | |
| 4569 | |
| 4570 return $This->_DetectBondKeys('C', 'N', $BondSymbol); | |
| 4571 } | |
| 4572 | |
| 4573 # Generate 322 keyset key 61 value as 1/0 indicating its presence/absence or | |
| 4574 # count of its presence in a molecule. | |
| 4575 # | |
| 4576 # Key 61 description: C-O | |
| 4577 # | |
| 4578 sub _Generate322KeySetKey61 { | |
| 4579 my($This) = @_; | |
| 4580 my($BondSymbol) = '-'; | |
| 4581 | |
| 4582 return $This->_DetectBondKeys('C', 'O', $BondSymbol); | |
| 4583 } | |
| 4584 | |
| 4585 # Generate 322 keyset key 62 value as 1/0 indicating its presence/absence or | |
| 4586 # count of its presence in a molecule. | |
| 4587 # | |
| 4588 # Key 62 description: C-S | |
| 4589 # | |
| 4590 sub _Generate322KeySetKey62 { | |
| 4591 my($This) = @_; | |
| 4592 my($BondSymbol) = '-'; | |
| 4593 | |
| 4594 return $This->_DetectBondKeys('C', 'S', $BondSymbol); | |
| 4595 } | |
| 4596 | |
| 4597 # Generate 322 keyset key 63 value as 1/0 indicating its presence/absence or | |
| 4598 # count of its presence in a molecule. | |
| 4599 # | |
| 4600 # Key 63 description: C-Cl | |
| 4601 # | |
| 4602 sub _Generate322KeySetKey63 { | |
| 4603 my($This) = @_; | |
| 4604 my($BondSymbol) = '-'; | |
| 4605 | |
| 4606 return $This->_DetectBondKeys('C', 'Cl', $BondSymbol); | |
| 4607 } | |
| 4608 | |
| 4609 # Generate 322 keyset key 64 value as 1/0 indicating its presence/absence or | |
| 4610 # count of its presence in a molecule. | |
| 4611 # | |
| 4612 # Key 64 description: C-P | |
| 4613 # | |
| 4614 sub _Generate322KeySetKey64 { | |
| 4615 my($This) = @_; | |
| 4616 my($BondSymbol) = '-'; | |
| 4617 | |
| 4618 return $This->_DetectBondKeys('C', 'P', $BondSymbol); | |
| 4619 } | |
| 4620 | |
| 4621 # Generate 322 keyset key 65 value as 1/0 indicating its presence/absence or | |
| 4622 # count of its presence in a molecule. | |
| 4623 # | |
| 4624 # Key 65 description: C-F | |
| 4625 # | |
| 4626 sub _Generate322KeySetKey65 { | |
| 4627 my($This) = @_; | |
| 4628 my($BondSymbol) = '-'; | |
| 4629 | |
| 4630 return $This->_DetectBondKeys('C', 'F', $BondSymbol); | |
| 4631 } | |
| 4632 | |
| 4633 # Generate 322 keyset key 66 value as 1/0 indicating its presence/absence or | |
| 4634 # count of its presence in a molecule. | |
| 4635 # | |
| 4636 # Key 66 description: C-Br | |
| 4637 # | |
| 4638 sub _Generate322KeySetKey66 { | |
| 4639 my($This) = @_; | |
| 4640 my($BondSymbol) = '-'; | |
| 4641 | |
| 4642 return $This->_DetectBondKeys('C', 'Br', $BondSymbol); | |
| 4643 } | |
| 4644 | |
| 4645 # Generate 322 keyset key 67 value as 1/0 indicating its presence/absence or | |
| 4646 # count of its presence in a molecule. | |
| 4647 # | |
| 4648 # Key 67 description: C-Si | |
| 4649 # | |
| 4650 sub _Generate322KeySetKey67 { | |
| 4651 my($This) = @_; | |
| 4652 my($BondSymbol) = '-'; | |
| 4653 | |
| 4654 return $This->_DetectBondKeys('C', 'Si', $BondSymbol); | |
| 4655 } | |
| 4656 | |
| 4657 # Generate 322 keyset key 68 value as 1/0 indicating its presence/absence or | |
| 4658 # count of its presence in a molecule. | |
| 4659 # | |
| 4660 # Key 68 description: C-I | |
| 4661 # | |
| 4662 sub _Generate322KeySetKey68 { | |
| 4663 my($This) = @_; | |
| 4664 my($BondSymbol) = '-'; | |
| 4665 | |
| 4666 return $This->_DetectBondKeys('C', 'I', $BondSymbol); | |
| 4667 } | |
| 4668 | |
| 4669 # Generate 322 keyset key 69 value as 1/0 indicating its presence/absence or | |
| 4670 # count of its presence in a molecule. | |
| 4671 # | |
| 4672 # Key 69 description: C-X | |
| 4673 # | |
| 4674 sub _Generate322KeySetKey69 { | |
| 4675 my($This) = @_; | |
| 4676 my($BondSymbol) = '-'; | |
| 4677 | |
| 4678 return $This->_DetectBondKeys('C', 'Z', $BondSymbol); | |
| 4679 } | |
| 4680 | |
| 4681 # Generate 322 keyset key 70 value as 1/0 indicating its presence/absence or | |
| 4682 # count of its presence in a molecule. | |
| 4683 # | |
| 4684 # Key 70 description: N-N | |
| 4685 # | |
| 4686 sub _Generate322KeySetKey70 { | |
| 4687 my($This) = @_; | |
| 4688 my($BondSymbol) = '-'; | |
| 4689 | |
| 4690 return $This->_DetectBondKeys('N', 'N', $BondSymbol); | |
| 4691 } | |
| 4692 | |
| 4693 # Generate 322 keyset key 71 value as 1/0 indicating its presence/absence or | |
| 4694 # count of its presence in a molecule. | |
| 4695 # | |
| 4696 # Key 71 description: N-O | |
| 4697 # | |
| 4698 sub _Generate322KeySetKey71 { | |
| 4699 my($This) = @_; | |
| 4700 my($BondSymbol) = '-'; | |
| 4701 | |
| 4702 return $This->_DetectBondKeys('N', 'O', $BondSymbol); | |
| 4703 } | |
| 4704 | |
| 4705 # Generate 322 keyset key 72 value as 1/0 indicating its presence/absence or | |
| 4706 # count of its presence in a molecule. | |
| 4707 # | |
| 4708 # Key 72 description: N-S | |
| 4709 # | |
| 4710 sub _Generate322KeySetKey72 { | |
| 4711 my($This) = @_; | |
| 4712 my($BondSymbol) = '-'; | |
| 4713 | |
| 4714 return $This->_DetectBondKeys('N', 'S', $BondSymbol); | |
| 4715 } | |
| 4716 | |
| 4717 # Generate 322 keyset key 73 value as 1/0 indicating its presence/absence or | |
| 4718 # count of its presence in a molecule. | |
| 4719 # | |
| 4720 # Key 73 description: N-Cl | |
| 4721 # | |
| 4722 sub _Generate322KeySetKey73 { | |
| 4723 my($This) = @_; | |
| 4724 my($BondSymbol) = '-'; | |
| 4725 | |
| 4726 return $This->_DetectBondKeys('N', 'Cl', $BondSymbol); | |
| 4727 } | |
| 4728 | |
| 4729 # Generate 322 keyset key 74 value as 1/0 indicating its presence/absence or | |
| 4730 # count of its presence in a molecule. | |
| 4731 # | |
| 4732 # Key 74 description: N-P | |
| 4733 # | |
| 4734 sub _Generate322KeySetKey74 { | |
| 4735 my($This) = @_; | |
| 4736 my($BondSymbol) = '-'; | |
| 4737 | |
| 4738 return $This->_DetectBondKeys('N', 'P', $BondSymbol); | |
| 4739 } | |
| 4740 | |
| 4741 # Generate 322 keyset key 75 value as 1/0 indicating its presence/absence or | |
| 4742 # count of its presence in a molecule. | |
| 4743 # | |
| 4744 # Key 75 description: N-F | |
| 4745 # | |
| 4746 sub _Generate322KeySetKey75 { | |
| 4747 my($This) = @_; | |
| 4748 my($BondSymbol) = '-'; | |
| 4749 | |
| 4750 return $This->_DetectBondKeys('N', 'F', $BondSymbol); | |
| 4751 } | |
| 4752 | |
| 4753 # Generate 322 keyset key 76 value as 1/0 indicating its presence/absence or | |
| 4754 # count of its presence in a molecule. | |
| 4755 # | |
| 4756 # Key 76 description: N-Br | |
| 4757 # | |
| 4758 sub _Generate322KeySetKey76 { | |
| 4759 my($This) = @_; | |
| 4760 my($BondSymbol) = '-'; | |
| 4761 | |
| 4762 return $This->_DetectBondKeys('N', 'Br', $BondSymbol); | |
| 4763 } | |
| 4764 | |
| 4765 # Generate 322 keyset key 77 value as 1/0 indicating its presence/absence or | |
| 4766 # count of its presence in a molecule. | |
| 4767 # | |
| 4768 # Key 77 description: N-Si | |
| 4769 # | |
| 4770 sub _Generate322KeySetKey77 { | |
| 4771 my($This) = @_; | |
| 4772 my($BondSymbol) = '-'; | |
| 4773 | |
| 4774 return $This->_DetectBondKeys('N', 'Si', $BondSymbol); | |
| 4775 } | |
| 4776 | |
| 4777 # Generate 322 keyset key 78 value as 1/0 indicating its presence/absence or | |
| 4778 # count of its presence in a molecule. | |
| 4779 # | |
| 4780 # Key 78 description: N-I | |
| 4781 # | |
| 4782 sub _Generate322KeySetKey78 { | |
| 4783 my($This) = @_; | |
| 4784 my($BondSymbol) = '-'; | |
| 4785 | |
| 4786 return $This->_DetectBondKeys('N', 'I', $BondSymbol); | |
| 4787 } | |
| 4788 | |
| 4789 # Generate 322 keyset key 79 value as 1/0 indicating its presence/absence or | |
| 4790 # count of its presence in a molecule. | |
| 4791 # | |
| 4792 # Key 79 description: N-X | |
| 4793 # | |
| 4794 sub _Generate322KeySetKey79 { | |
| 4795 my($This) = @_; | |
| 4796 my($BondSymbol) = '-'; | |
| 4797 | |
| 4798 return $This->_DetectBondKeys('N', 'Z', $BondSymbol); | |
| 4799 } | |
| 4800 | |
| 4801 # Generate 322 keyset key 80 value as 1/0 indicating its presence/absence or | |
| 4802 # count of its presence in a molecule. | |
| 4803 # | |
| 4804 # Key 80 description: O-O | |
| 4805 # | |
| 4806 sub _Generate322KeySetKey80 { | |
| 4807 my($This) = @_; | |
| 4808 my($BondSymbol) = '-'; | |
| 4809 | |
| 4810 return $This->_DetectBondKeys('O', 'O', $BondSymbol); | |
| 4811 } | |
| 4812 | |
| 4813 # Generate 322 keyset key 81 value as 1/0 indicating its presence/absence or | |
| 4814 # count of its presence in a molecule. | |
| 4815 # | |
| 4816 # Key 81 description: O-S | |
| 4817 # | |
| 4818 sub _Generate322KeySetKey81 { | |
| 4819 my($This) = @_; | |
| 4820 my($BondSymbol) = '-'; | |
| 4821 | |
| 4822 return $This->_DetectBondKeys('O', 'S', $BondSymbol); | |
| 4823 } | |
| 4824 | |
| 4825 # Generate 322 keyset key 82 value as 1/0 indicating its presence/absence or | |
| 4826 # count of its presence in a molecule. | |
| 4827 # | |
| 4828 # Key 82 description: O-Cl | |
| 4829 # | |
| 4830 sub _Generate322KeySetKey82 { | |
| 4831 my($This) = @_; | |
| 4832 my($BondSymbol) = '-'; | |
| 4833 | |
| 4834 return $This->_DetectBondKeys('O', 'Cl', $BondSymbol); | |
| 4835 } | |
| 4836 | |
| 4837 # Generate 322 keyset key 83 value as 1/0 indicating its presence/absence or | |
| 4838 # count of its presence in a molecule. | |
| 4839 # | |
| 4840 # Key 83 description: O-P | |
| 4841 # | |
| 4842 sub _Generate322KeySetKey83 { | |
| 4843 my($This) = @_; | |
| 4844 my($BondSymbol) = '-'; | |
| 4845 | |
| 4846 return $This->_DetectBondKeys('O', 'P', $BondSymbol); | |
| 4847 } | |
| 4848 | |
| 4849 # Generate 322 keyset key 84 value as 1/0 indicating its presence/absence or | |
| 4850 # count of its presence in a molecule. | |
| 4851 # | |
| 4852 # Key 84 description: O-F | |
| 4853 # | |
| 4854 sub _Generate322KeySetKey84 { | |
| 4855 my($This) = @_; | |
| 4856 my($BondSymbol) = '-'; | |
| 4857 | |
| 4858 return $This->_DetectBondKeys('O', 'F', $BondSymbol); | |
| 4859 } | |
| 4860 | |
| 4861 # Generate 322 keyset key 85 value as 1/0 indicating its presence/absence or | |
| 4862 # count of its presence in a molecule. | |
| 4863 # | |
| 4864 # Key 85 description: O-Br | |
| 4865 # | |
| 4866 sub _Generate322KeySetKey85 { | |
| 4867 my($This) = @_; | |
| 4868 my($BondSymbol) = '-'; | |
| 4869 | |
| 4870 return $This->_DetectBondKeys('O', 'Br', $BondSymbol); | |
| 4871 } | |
| 4872 | |
| 4873 # Generate 322 keyset key 86 value as 1/0 indicating its presence/absence or | |
| 4874 # count of its presence in a molecule. | |
| 4875 # | |
| 4876 # Key 86 description: O-Si | |
| 4877 # | |
| 4878 sub _Generate322KeySetKey86 { | |
| 4879 my($This) = @_; | |
| 4880 my($BondSymbol) = '-'; | |
| 4881 | |
| 4882 return $This->_DetectBondKeys('O', 'Si', $BondSymbol); | |
| 4883 } | |
| 4884 | |
| 4885 # Generate 322 keyset key 87 value as 1/0 indicating its presence/absence or | |
| 4886 # count of its presence in a molecule. | |
| 4887 # | |
| 4888 # Key 87 description: O-I | |
| 4889 # | |
| 4890 sub _Generate322KeySetKey87 { | |
| 4891 my($This) = @_; | |
| 4892 my($BondSymbol) = '-'; | |
| 4893 | |
| 4894 return $This->_DetectBondKeys('O', 'I', $BondSymbol); | |
| 4895 } | |
| 4896 | |
| 4897 # Generate 322 keyset key 88 value as 1/0 indicating its presence/absence or | |
| 4898 # count of its presence in a molecule. | |
| 4899 # | |
| 4900 # Key 88 description: O-X | |
| 4901 # | |
| 4902 sub _Generate322KeySetKey88 { | |
| 4903 my($This) = @_; | |
| 4904 my($BondSymbol) = '-'; | |
| 4905 | |
| 4906 return $This->_DetectBondKeys('O', 'Z', $BondSymbol); | |
| 4907 } | |
| 4908 | |
| 4909 # Generate 322 keyset key 89 value as 1/0 indicating its presence/absence or | |
| 4910 # count of its presence in a molecule. | |
| 4911 # | |
| 4912 # Key 89 description: S-S | |
| 4913 # | |
| 4914 sub _Generate322KeySetKey89 { | |
| 4915 my($This) = @_; | |
| 4916 my($BondSymbol) = '-'; | |
| 4917 | |
| 4918 return $This->_DetectBondKeys('S', 'S', $BondSymbol); | |
| 4919 } | |
| 4920 | |
| 4921 # Generate 322 keyset key 90 value as 1/0 indicating its presence/absence or | |
| 4922 # count of its presence in a molecule. | |
| 4923 # | |
| 4924 # Key 90 description: S-Cl | |
| 4925 # | |
| 4926 sub _Generate322KeySetKey90 { | |
| 4927 my($This) = @_; | |
| 4928 my($BondSymbol) = '-'; | |
| 4929 | |
| 4930 return $This->_DetectBondKeys('S', 'Cl', $BondSymbol); | |
| 4931 } | |
| 4932 | |
| 4933 # Generate 322 keyset key 91 value as 1/0 indicating its presence/absence or | |
| 4934 # count of its presence in a molecule. | |
| 4935 # | |
| 4936 # Key 91 description: S-P | |
| 4937 # | |
| 4938 sub _Generate322KeySetKey91 { | |
| 4939 my($This) = @_; | |
| 4940 my($BondSymbol) = '-'; | |
| 4941 | |
| 4942 return $This->_DetectBondKeys('S', 'P', $BondSymbol); | |
| 4943 } | |
| 4944 | |
| 4945 # Generate 322 keyset key 92 value as 1/0 indicating its presence/absence or | |
| 4946 # count of its presence in a molecule. | |
| 4947 # | |
| 4948 # Key 92 description: S-F | |
| 4949 # | |
| 4950 sub _Generate322KeySetKey92 { | |
| 4951 my($This) = @_; | |
| 4952 my($BondSymbol) = '-'; | |
| 4953 | |
| 4954 return $This->_DetectBondKeys('S', 'F', $BondSymbol); | |
| 4955 } | |
| 4956 | |
| 4957 # Generate 322 keyset key 93 value as 1/0 indicating its presence/absence or | |
| 4958 # count of its presence in a molecule. | |
| 4959 # | |
| 4960 # Key 93 description: S-Br | |
| 4961 # | |
| 4962 sub _Generate322KeySetKey93 { | |
| 4963 my($This) = @_; | |
| 4964 my($BondSymbol) = '-'; | |
| 4965 | |
| 4966 return $This->_DetectBondKeys('S', 'Br', $BondSymbol); | |
| 4967 } | |
| 4968 | |
| 4969 # Generate 322 keyset key 94 value as 1/0 indicating its presence/absence or | |
| 4970 # count of its presence in a molecule. | |
| 4971 # | |
| 4972 # Key 94 description: S-Si | |
| 4973 # | |
| 4974 sub _Generate322KeySetKey94 { | |
| 4975 my($This) = @_; | |
| 4976 my($BondSymbol) = '-'; | |
| 4977 | |
| 4978 return $This->_DetectBondKeys('S', 'Si', $BondSymbol); | |
| 4979 } | |
| 4980 | |
| 4981 # Generate 322 keyset key 95 value as 1/0 indicating its presence/absence or | |
| 4982 # count of its presence in a molecule. | |
| 4983 # | |
| 4984 # Key 95 description: S-I | |
| 4985 # | |
| 4986 sub _Generate322KeySetKey95 { | |
| 4987 my($This) = @_; | |
| 4988 my($BondSymbol) = '-'; | |
| 4989 | |
| 4990 return $This->_DetectBondKeys('S', 'I', $BondSymbol); | |
| 4991 } | |
| 4992 | |
| 4993 # Generate 322 keyset key 96 value as 1/0 indicating its presence/absence or | |
| 4994 # count of its presence in a molecule. | |
| 4995 # | |
| 4996 # Key 96 description: S-X | |
| 4997 # | |
| 4998 sub _Generate322KeySetKey96 { | |
| 4999 my($This) = @_; | |
| 5000 my($BondSymbol) = '-'; | |
| 5001 | |
| 5002 return $This->_DetectBondKeys('S', 'Z', $BondSymbol); | |
| 5003 } | |
| 5004 | |
| 5005 # Generate 322 keyset key 97 value as 1/0 indicating its presence/absence or | |
| 5006 # count of its presence in a molecule. | |
| 5007 # | |
| 5008 # Key 97 description: Cl-Cl | |
| 5009 # | |
| 5010 sub _Generate322KeySetKey97 { | |
| 5011 my($This) = @_; | |
| 5012 my($BondSymbol) = '-'; | |
| 5013 | |
| 5014 return $This->_DetectBondKeys('Cl', 'Cl', $BondSymbol); | |
| 5015 } | |
| 5016 | |
| 5017 # Generate 322 keyset key 98 value as 1/0 indicating its presence/absence or | |
| 5018 # count of its presence in a molecule. | |
| 5019 # | |
| 5020 # Key 98 description: Cl-P | |
| 5021 # | |
| 5022 sub _Generate322KeySetKey98 { | |
| 5023 my($This) = @_; | |
| 5024 my($BondSymbol) = '-'; | |
| 5025 | |
| 5026 return $This->_DetectBondKeys('Cl', 'P', $BondSymbol); | |
| 5027 } | |
| 5028 | |
| 5029 # Generate 322 keyset key 99 value as 1/0 indicating its presence/absence or | |
| 5030 # count of its presence in a molecule. | |
| 5031 # | |
| 5032 # Key 99 description: Cl-F | |
| 5033 # | |
| 5034 sub _Generate322KeySetKey99 { | |
| 5035 my($This) = @_; | |
| 5036 my($BondSymbol) = '-'; | |
| 5037 | |
| 5038 return $This->_DetectBondKeys('Cl', 'F', $BondSymbol); | |
| 5039 } | |
| 5040 | |
| 5041 # Generate 322 keyset key 100 value as 1/0 indicating its presence/absence or | |
| 5042 # count of its presence in a molecule. | |
| 5043 # | |
| 5044 # Key 100 description: Cl-Br | |
| 5045 # | |
| 5046 sub _Generate322KeySetKey100 { | |
| 5047 my($This) = @_; | |
| 5048 my($BondSymbol) = '-'; | |
| 5049 | |
| 5050 return $This->_DetectBondKeys('Cl', 'Br', $BondSymbol); | |
| 5051 } | |
| 5052 | |
| 5053 # Generate 322 keyset key 101 value as 1/0 indicating its presence/absence or | |
| 5054 # count of its presence in a molecule. | |
| 5055 # | |
| 5056 # Key 101 description: Cl-Si | |
| 5057 # | |
| 5058 sub _Generate322KeySetKey101 { | |
| 5059 my($This) = @_; | |
| 5060 my($BondSymbol) = '-'; | |
| 5061 | |
| 5062 return $This->_DetectBondKeys('Cl', 'Si', $BondSymbol); | |
| 5063 } | |
| 5064 | |
| 5065 # Generate 322 keyset key 102 value as 1/0 indicating its presence/absence or | |
| 5066 # count of its presence in a molecule. | |
| 5067 # | |
| 5068 # Key 102 description: Cl-I | |
| 5069 # | |
| 5070 sub _Generate322KeySetKey102 { | |
| 5071 my($This) = @_; | |
| 5072 my($BondSymbol) = '-'; | |
| 5073 | |
| 5074 return $This->_DetectBondKeys('Cl', 'I', $BondSymbol); | |
| 5075 } | |
| 5076 | |
| 5077 # Generate 322 keyset key 103 value as 1/0 indicating its presence/absence or | |
| 5078 # count of its presence in a molecule. | |
| 5079 # | |
| 5080 # Key 103 description: Cl-X | |
| 5081 # | |
| 5082 sub _Generate322KeySetKey103 { | |
| 5083 my($This) = @_; | |
| 5084 my($BondSymbol) = '-'; | |
| 5085 | |
| 5086 return $This->_DetectBondKeys('Cl', 'Z', $BondSymbol); | |
| 5087 } | |
| 5088 | |
| 5089 # Generate 322 keyset key 104 value as 1/0 indicating its presence/absence or | |
| 5090 # count of its presence in a molecule. | |
| 5091 # | |
| 5092 # Key 104 description: P-P | |
| 5093 # | |
| 5094 sub _Generate322KeySetKey104 { | |
| 5095 my($This) = @_; | |
| 5096 my($BondSymbol) = '-'; | |
| 5097 | |
| 5098 return $This->_DetectBondKeys('P', 'P', $BondSymbol); | |
| 5099 } | |
| 5100 | |
| 5101 # Generate 322 keyset key 105 value as 1/0 indicating its presence/absence or | |
| 5102 # count of its presence in a molecule. | |
| 5103 # | |
| 5104 # Key 105 description: P-F | |
| 5105 # | |
| 5106 sub _Generate322KeySetKey105 { | |
| 5107 my($This) = @_; | |
| 5108 my($BondSymbol) = '-'; | |
| 5109 | |
| 5110 return $This->_DetectBondKeys('P', 'F', $BondSymbol); | |
| 5111 } | |
| 5112 | |
| 5113 # Generate 322 keyset key 106 value as 1/0 indicating its presence/absence or | |
| 5114 # count of its presence in a molecule. | |
| 5115 # | |
| 5116 # Key 106 description: P-Br | |
| 5117 # | |
| 5118 sub _Generate322KeySetKey106 { | |
| 5119 my($This) = @_; | |
| 5120 my($BondSymbol) = '-'; | |
| 5121 | |
| 5122 return $This->_DetectBondKeys('P', 'Br', $BondSymbol); | |
| 5123 } | |
| 5124 | |
| 5125 # Generate 322 keyset key 107 value as 1/0 indicating its presence/absence or | |
| 5126 # count of its presence in a molecule. | |
| 5127 # | |
| 5128 # Key 107 description: P-Si | |
| 5129 # | |
| 5130 sub _Generate322KeySetKey107 { | |
| 5131 my($This) = @_; | |
| 5132 my($BondSymbol) = '-'; | |
| 5133 | |
| 5134 return $This->_DetectBondKeys('P', 'Si', $BondSymbol); | |
| 5135 } | |
| 5136 | |
| 5137 # Generate 322 keyset key 108 value as 1/0 indicating its presence/absence or | |
| 5138 # count of its presence in a molecule. | |
| 5139 # | |
| 5140 # Key 108 description: P-I | |
| 5141 # | |
| 5142 sub _Generate322KeySetKey108 { | |
| 5143 my($This) = @_; | |
| 5144 my($BondSymbol) = '-'; | |
| 5145 | |
| 5146 return $This->_DetectBondKeys('P', 'I', $BondSymbol); | |
| 5147 } | |
| 5148 | |
| 5149 # Generate 322 keyset key 109 value as 1/0 indicating its presence/absence or | |
| 5150 # count of its presence in a molecule. | |
| 5151 # | |
| 5152 # Key 109 description: P-X | |
| 5153 # | |
| 5154 sub _Generate322KeySetKey109 { | |
| 5155 my($This) = @_; | |
| 5156 my($BondSymbol) = '-'; | |
| 5157 | |
| 5158 return $This->_DetectBondKeys('P', 'Z', $BondSymbol); | |
| 5159 } | |
| 5160 | |
| 5161 # Generate 322 keyset key 110 value as 1/0 indicating its presence/absence or | |
| 5162 # count of its presence in a molecule. | |
| 5163 # | |
| 5164 # Key 110 description: F-F | |
| 5165 # | |
| 5166 sub _Generate322KeySetKey110 { | |
| 5167 my($This) = @_; | |
| 5168 my($BondSymbol) = '-'; | |
| 5169 | |
| 5170 return $This->_DetectBondKeys('F', 'F', $BondSymbol); | |
| 5171 } | |
| 5172 | |
| 5173 # Generate 322 keyset key 111 value as 1/0 indicating its presence/absence or | |
| 5174 # count of its presence in a molecule. | |
| 5175 # | |
| 5176 # Key 111 description: F-Br | |
| 5177 # | |
| 5178 sub _Generate322KeySetKey111 { | |
| 5179 my($This) = @_; | |
| 5180 my($BondSymbol) = '-'; | |
| 5181 | |
| 5182 return $This->_DetectBondKeys('F', 'Br', $BondSymbol); | |
| 5183 } | |
| 5184 | |
| 5185 # Generate 322 keyset key 112 value as 1/0 indicating its presence/absence or | |
| 5186 # count of its presence in a molecule. | |
| 5187 # | |
| 5188 # Key 112 description: F-Si | |
| 5189 # | |
| 5190 sub _Generate322KeySetKey112 { | |
| 5191 my($This) = @_; | |
| 5192 my($BondSymbol) = '-'; | |
| 5193 | |
| 5194 return $This->_DetectBondKeys('F', 'Si', $BondSymbol); | |
| 5195 } | |
| 5196 | |
| 5197 # Generate 322 keyset key 113 value as 1/0 indicating its presence/absence or | |
| 5198 # count of its presence in a molecule. | |
| 5199 # | |
| 5200 # Key 113 description: F-I | |
| 5201 # | |
| 5202 sub _Generate322KeySetKey113 { | |
| 5203 my($This) = @_; | |
| 5204 my($BondSymbol) = '-'; | |
| 5205 | |
| 5206 return $This->_DetectBondKeys('F', 'I', $BondSymbol); | |
| 5207 } | |
| 5208 | |
| 5209 # Generate 322 keyset key 114 value as 1/0 indicating its presence/absence or | |
| 5210 # count of its presence in a molecule. | |
| 5211 # | |
| 5212 # Key 114 description: F-X | |
| 5213 # | |
| 5214 sub _Generate322KeySetKey114 { | |
| 5215 my($This) = @_; | |
| 5216 my($BondSymbol) = '-'; | |
| 5217 | |
| 5218 return $This->_DetectBondKeys('F', 'Z', $BondSymbol); | |
| 5219 } | |
| 5220 | |
| 5221 # Generate 322 keyset key 115 value as 1/0 indicating its presence/absence or | |
| 5222 # count of its presence in a molecule. | |
| 5223 # | |
| 5224 # Key 115 description: Br-Br | |
| 5225 # | |
| 5226 sub _Generate322KeySetKey115 { | |
| 5227 my($This) = @_; | |
| 5228 my($BondSymbol) = '-'; | |
| 5229 | |
| 5230 return $This->_DetectBondKeys('Br', 'Br', $BondSymbol); | |
| 5231 } | |
| 5232 | |
| 5233 # Generate 322 keyset key 116 value as 1/0 indicating its presence/absence or | |
| 5234 # count of its presence in a molecule. | |
| 5235 # | |
| 5236 # Key 116 description: Br-Si | |
| 5237 # | |
| 5238 sub _Generate322KeySetKey116 { | |
| 5239 my($This) = @_; | |
| 5240 my($BondSymbol) = '-'; | |
| 5241 | |
| 5242 return $This->_DetectBondKeys('Br', 'Si', $BondSymbol); | |
| 5243 } | |
| 5244 | |
| 5245 # Generate 322 keyset key 117 value as 1/0 indicating its presence/absence or | |
| 5246 # count of its presence in a molecule. | |
| 5247 # | |
| 5248 # Key 117 description: Br-I | |
| 5249 # | |
| 5250 sub _Generate322KeySetKey117 { | |
| 5251 my($This) = @_; | |
| 5252 my($BondSymbol) = '-'; | |
| 5253 | |
| 5254 return $This->_DetectBondKeys('Br', 'I', $BondSymbol); | |
| 5255 } | |
| 5256 | |
| 5257 # Generate 322 keyset key 118 value as 1/0 indicating its presence/absence or | |
| 5258 # count of its presence in a molecule. | |
| 5259 # | |
| 5260 # Key 118 description: Br-X | |
| 5261 # | |
| 5262 sub _Generate322KeySetKey118 { | |
| 5263 my($This) = @_; | |
| 5264 my($BondSymbol) = '-'; | |
| 5265 | |
| 5266 return $This->_DetectBondKeys('Br', 'Z', $BondSymbol); | |
| 5267 } | |
| 5268 | |
| 5269 # Generate 322 keyset key 119 value as 1/0 indicating its presence/absence or | |
| 5270 # count of its presence in a molecule. | |
| 5271 # | |
| 5272 # Key 119 description: Si-Si | |
| 5273 # | |
| 5274 sub _Generate322KeySetKey119 { | |
| 5275 my($This) = @_; | |
| 5276 my($BondSymbol) = '-'; | |
| 5277 | |
| 5278 return $This->_DetectBondKeys('Si', 'Si', $BondSymbol); | |
| 5279 } | |
| 5280 | |
| 5281 # Generate 322 keyset key 120 value as 1/0 indicating its presence/absence or | |
| 5282 # count of its presence in a molecule. | |
| 5283 # | |
| 5284 # Key 120 description: Si-I | |
| 5285 # | |
| 5286 sub _Generate322KeySetKey120 { | |
| 5287 my($This) = @_; | |
| 5288 my($BondSymbol) = '-'; | |
| 5289 | |
| 5290 return $This->_DetectBondKeys('Si', 'I', $BondSymbol); | |
| 5291 } | |
| 5292 | |
| 5293 # Generate 322 keyset key 121 value as 1/0 indicating its presence/absence or | |
| 5294 # count of its presence in a molecule. | |
| 5295 # | |
| 5296 # Key 121 description: Si-X | |
| 5297 # | |
| 5298 sub _Generate322KeySetKey121 { | |
| 5299 my($This) = @_; | |
| 5300 my($BondSymbol) = '-'; | |
| 5301 | |
| 5302 return $This->_DetectBondKeys('Si', 'Z', $BondSymbol); | |
| 5303 } | |
| 5304 | |
| 5305 # Generate 322 keyset key 122 value as 1/0 indicating its presence/absence or | |
| 5306 # count of its presence in a molecule. | |
| 5307 # | |
| 5308 # Key 122 description: I-I | |
| 5309 # | |
| 5310 sub _Generate322KeySetKey122 { | |
| 5311 my($This) = @_; | |
| 5312 my($BondSymbol) = '-'; | |
| 5313 | |
| 5314 return $This->_DetectBondKeys('I', 'I', $BondSymbol); | |
| 5315 } | |
| 5316 | |
| 5317 # Generate 322 keyset key 123 value as 1/0 indicating its presence/absence or | |
| 5318 # count of its presence in a molecule. | |
| 5319 # | |
| 5320 # Key 123 description: I-X | |
| 5321 # | |
| 5322 sub _Generate322KeySetKey123 { | |
| 5323 my($This) = @_; | |
| 5324 my($BondSymbol) = '-'; | |
| 5325 | |
| 5326 return $This->_DetectBondKeys('I', 'Z', $BondSymbol); | |
| 5327 } | |
| 5328 | |
| 5329 # Generate 322 keyset key 124 value as 1/0 indicating its presence/absence or | |
| 5330 # count of its presence in a molecule. | |
| 5331 # | |
| 5332 # Key 124 description: X-X | |
| 5333 # | |
| 5334 sub _Generate322KeySetKey124 { | |
| 5335 my($This) = @_; | |
| 5336 my($BondSymbol) = '-'; | |
| 5337 | |
| 5338 return $This->_DetectBondKeys('Z', 'Z', $BondSymbol); | |
| 5339 } | |
| 5340 | |
| 5341 # Generate 322 keyset key 125 value as 1/0 indicating its presence/absence or | |
| 5342 # count of its presence in a molecule. | |
| 5343 # | |
| 5344 # Key 125 description: C=C | |
| 5345 # | |
| 5346 sub _Generate322KeySetKey125 { | |
| 5347 my($This) = @_; | |
| 5348 my($BondSymbol) = '='; | |
| 5349 | |
| 5350 return $This->_DetectBondKeys('C', 'C', $BondSymbol); | |
| 5351 } | |
| 5352 | |
| 5353 # Generate 322 keyset key 126 value as 1/0 indicating its presence/absence or | |
| 5354 # count of its presence in a molecule. | |
| 5355 # | |
| 5356 # Key 126 description: C=N | |
| 5357 # | |
| 5358 sub _Generate322KeySetKey126 { | |
| 5359 my($This) = @_; | |
| 5360 my($BondSymbol) = '='; | |
| 5361 | |
| 5362 return $This->_DetectBondKeys('C', 'N', $BondSymbol); | |
| 5363 } | |
| 5364 | |
| 5365 # Generate 322 keyset key 127 value as 1/0 indicating its presence/absence or | |
| 5366 # count of its presence in a molecule. | |
| 5367 # | |
| 5368 # Key 127 description: C=O | |
| 5369 # | |
| 5370 sub _Generate322KeySetKey127 { | |
| 5371 my($This) = @_; | |
| 5372 my($BondSymbol) = '='; | |
| 5373 | |
| 5374 return $This->_DetectBondKeys('C', 'O', $BondSymbol); | |
| 5375 } | |
| 5376 | |
| 5377 # Generate 322 keyset key 128 value as 1/0 indicating its presence/absence or | |
| 5378 # count of its presence in a molecule. | |
| 5379 # | |
| 5380 # Key 128 description: C=S | |
| 5381 # | |
| 5382 sub _Generate322KeySetKey128 { | |
| 5383 my($This) = @_; | |
| 5384 my($BondSymbol) = '='; | |
| 5385 | |
| 5386 return $This->_DetectBondKeys('C', 'S', $BondSymbol); | |
| 5387 } | |
| 5388 | |
| 5389 # Generate 322 keyset key 129 value as 1/0 indicating its presence/absence or | |
| 5390 # count of its presence in a molecule. | |
| 5391 # | |
| 5392 # Key 129 description: C=Cl | |
| 5393 # | |
| 5394 sub _Generate322KeySetKey129 { | |
| 5395 my($This) = @_; | |
| 5396 my($BondSymbol) = '='; | |
| 5397 | |
| 5398 return $This->_DetectBondKeys('C', 'Cl', $BondSymbol); | |
| 5399 } | |
| 5400 | |
| 5401 # Generate 322 keyset key 130 value as 1/0 indicating its presence/absence or | |
| 5402 # count of its presence in a molecule. | |
| 5403 # | |
| 5404 # Key 130 description: C=P | |
| 5405 # | |
| 5406 sub _Generate322KeySetKey130 { | |
| 5407 my($This) = @_; | |
| 5408 my($BondSymbol) = '='; | |
| 5409 | |
| 5410 return $This->_DetectBondKeys('C', 'P', $BondSymbol); | |
| 5411 } | |
| 5412 | |
| 5413 # Generate 322 keyset key 131 value as 1/0 indicating its presence/absence or | |
| 5414 # count of its presence in a molecule. | |
| 5415 # | |
| 5416 # Key 131 description: C=F | |
| 5417 # | |
| 5418 sub _Generate322KeySetKey131 { | |
| 5419 my($This) = @_; | |
| 5420 my($BondSymbol) = '='; | |
| 5421 | |
| 5422 return $This->_DetectBondKeys('C', 'F', $BondSymbol); | |
| 5423 } | |
| 5424 | |
| 5425 # Generate 322 keyset key 132 value as 1/0 indicating its presence/absence or | |
| 5426 # count of its presence in a molecule. | |
| 5427 # | |
| 5428 # Key 132 description: C=Br | |
| 5429 # | |
| 5430 sub _Generate322KeySetKey132 { | |
| 5431 my($This) = @_; | |
| 5432 my($BondSymbol) = '='; | |
| 5433 | |
| 5434 return $This->_DetectBondKeys('C', 'Br', $BondSymbol); | |
| 5435 } | |
| 5436 | |
| 5437 # Generate 322 keyset key 133 value as 1/0 indicating its presence/absence or | |
| 5438 # count of its presence in a molecule. | |
| 5439 # | |
| 5440 # Key 133 description: C=Si | |
| 5441 # | |
| 5442 sub _Generate322KeySetKey133 { | |
| 5443 my($This) = @_; | |
| 5444 my($BondSymbol) = '='; | |
| 5445 | |
| 5446 return $This->_DetectBondKeys('C', 'Si', $BondSymbol); | |
| 5447 } | |
| 5448 | |
| 5449 # Generate 322 keyset key 134 value as 1/0 indicating its presence/absence or | |
| 5450 # count of its presence in a molecule. | |
| 5451 # | |
| 5452 # Key 134 description: C=I | |
| 5453 # | |
| 5454 sub _Generate322KeySetKey134 { | |
| 5455 my($This) = @_; | |
| 5456 my($BondSymbol) = '='; | |
| 5457 | |
| 5458 return $This->_DetectBondKeys('C', 'I', $BondSymbol); | |
| 5459 } | |
| 5460 | |
| 5461 # Generate 322 keyset key 135 value as 1/0 indicating its presence/absence or | |
| 5462 # count of its presence in a molecule. | |
| 5463 # | |
| 5464 # Key 135 description: C=X | |
| 5465 # | |
| 5466 sub _Generate322KeySetKey135 { | |
| 5467 my($This) = @_; | |
| 5468 my($BondSymbol) = '='; | |
| 5469 | |
| 5470 return $This->_DetectBondKeys('C', 'Z', $BondSymbol); | |
| 5471 } | |
| 5472 | |
| 5473 # Generate 322 keyset key 136 value as 1/0 indicating its presence/absence or | |
| 5474 # count of its presence in a molecule. | |
| 5475 # | |
| 5476 # Key 136 description: N=N | |
| 5477 # | |
| 5478 sub _Generate322KeySetKey136 { | |
| 5479 my($This) = @_; | |
| 5480 my($BondSymbol) = '='; | |
| 5481 | |
| 5482 return $This->_DetectBondKeys('N', 'N', $BondSymbol); | |
| 5483 } | |
| 5484 | |
| 5485 # Generate 322 keyset key 137 value as 1/0 indicating its presence/absence or | |
| 5486 # count of its presence in a molecule. | |
| 5487 # | |
| 5488 # Key 137 description: N=O | |
| 5489 # | |
| 5490 sub _Generate322KeySetKey137 { | |
| 5491 my($This) = @_; | |
| 5492 my($BondSymbol) = '='; | |
| 5493 | |
| 5494 return $This->_DetectBondKeys('N', 'O', $BondSymbol); | |
| 5495 } | |
| 5496 | |
| 5497 # Generate 322 keyset key 138 value as 1/0 indicating its presence/absence or | |
| 5498 # count of its presence in a molecule. | |
| 5499 # | |
| 5500 # Key 138 description: N=S | |
| 5501 # | |
| 5502 sub _Generate322KeySetKey138 { | |
| 5503 my($This) = @_; | |
| 5504 my($BondSymbol) = '='; | |
| 5505 | |
| 5506 return $This->_DetectBondKeys('N', 'S', $BondSymbol); | |
| 5507 } | |
| 5508 | |
| 5509 # Generate 322 keyset key 139 value as 1/0 indicating its presence/absence or | |
| 5510 # count of its presence in a molecule. | |
| 5511 # | |
| 5512 # Key 139 description: N=Cl | |
| 5513 # | |
| 5514 sub _Generate322KeySetKey139 { | |
| 5515 my($This) = @_; | |
| 5516 my($BondSymbol) = '='; | |
| 5517 | |
| 5518 return $This->_DetectBondKeys('N', 'Cl', $BondSymbol); | |
| 5519 } | |
| 5520 | |
| 5521 # Generate 322 keyset key 140 value as 1/0 indicating its presence/absence or | |
| 5522 # count of its presence in a molecule. | |
| 5523 # | |
| 5524 # Key 140 description: N=P | |
| 5525 # | |
| 5526 sub _Generate322KeySetKey140 { | |
| 5527 my($This) = @_; | |
| 5528 my($BondSymbol) = '='; | |
| 5529 | |
| 5530 return $This->_DetectBondKeys('N', 'P', $BondSymbol); | |
| 5531 } | |
| 5532 | |
| 5533 # Generate 322 keyset key 141 value as 1/0 indicating its presence/absence or | |
| 5534 # count of its presence in a molecule. | |
| 5535 # | |
| 5536 # Key 141 description: N=F | |
| 5537 # | |
| 5538 sub _Generate322KeySetKey141 { | |
| 5539 my($This) = @_; | |
| 5540 my($BondSymbol) = '='; | |
| 5541 | |
| 5542 return $This->_DetectBondKeys('N', 'F', $BondSymbol); | |
| 5543 } | |
| 5544 | |
| 5545 # Generate 322 keyset key 142 value as 1/0 indicating its presence/absence or | |
| 5546 # count of its presence in a molecule. | |
| 5547 # | |
| 5548 # Key 142 description: N=Br | |
| 5549 # | |
| 5550 sub _Generate322KeySetKey142 { | |
| 5551 my($This) = @_; | |
| 5552 my($BondSymbol) = '='; | |
| 5553 | |
| 5554 return $This->_DetectBondKeys('N', 'Br', $BondSymbol); | |
| 5555 } | |
| 5556 | |
| 5557 # Generate 322 keyset key 143 value as 1/0 indicating its presence/absence or | |
| 5558 # count of its presence in a molecule. | |
| 5559 # | |
| 5560 # Key 143 description: N=Si | |
| 5561 # | |
| 5562 sub _Generate322KeySetKey143 { | |
| 5563 my($This) = @_; | |
| 5564 my($BondSymbol) = '='; | |
| 5565 | |
| 5566 return $This->_DetectBondKeys('N', 'Si', $BondSymbol); | |
| 5567 } | |
| 5568 | |
| 5569 # Generate 322 keyset key 144 value as 1/0 indicating its presence/absence or | |
| 5570 # count of its presence in a molecule. | |
| 5571 # | |
| 5572 # Key 144 description: N=I | |
| 5573 # | |
| 5574 sub _Generate322KeySetKey144 { | |
| 5575 my($This) = @_; | |
| 5576 my($BondSymbol) = '='; | |
| 5577 | |
| 5578 return $This->_DetectBondKeys('N', 'I', $BondSymbol); | |
| 5579 } | |
| 5580 | |
| 5581 # Generate 322 keyset key 145 value as 1/0 indicating its presence/absence or | |
| 5582 # count of its presence in a molecule. | |
| 5583 # | |
| 5584 # Key 145 description: N=X | |
| 5585 # | |
| 5586 sub _Generate322KeySetKey145 { | |
| 5587 my($This) = @_; | |
| 5588 my($BondSymbol) = '='; | |
| 5589 | |
| 5590 return $This->_DetectBondKeys('N', 'Z', $BondSymbol); | |
| 5591 } | |
| 5592 | |
| 5593 # Generate 322 keyset key 146 value as 1/0 indicating its presence/absence or | |
| 5594 # count of its presence in a molecule. | |
| 5595 # | |
| 5596 # Key 146 description: O=O | |
| 5597 # | |
| 5598 sub _Generate322KeySetKey146 { | |
| 5599 my($This) = @_; | |
| 5600 my($BondSymbol) = '='; | |
| 5601 | |
| 5602 return $This->_DetectBondKeys('O', 'O', $BondSymbol); | |
| 5603 } | |
| 5604 | |
| 5605 # Generate 322 keyset key 147 value as 1/0 indicating its presence/absence or | |
| 5606 # count of its presence in a molecule. | |
| 5607 # | |
| 5608 # Key 147 description: O=S | |
| 5609 # | |
| 5610 sub _Generate322KeySetKey147 { | |
| 5611 my($This) = @_; | |
| 5612 my($BondSymbol) = '='; | |
| 5613 | |
| 5614 return $This->_DetectBondKeys('O', 'S', $BondSymbol); | |
| 5615 } | |
| 5616 | |
| 5617 # Generate 322 keyset key 148 value as 1/0 indicating its presence/absence or | |
| 5618 # count of its presence in a molecule. | |
| 5619 # | |
| 5620 # Key 148 description: O=Cl | |
| 5621 # | |
| 5622 sub _Generate322KeySetKey148 { | |
| 5623 my($This) = @_; | |
| 5624 my($BondSymbol) = '='; | |
| 5625 | |
| 5626 return $This->_DetectBondKeys('O', 'Cl', $BondSymbol); | |
| 5627 } | |
| 5628 | |
| 5629 # Generate 322 keyset key 149 value as 1/0 indicating its presence/absence or | |
| 5630 # count of its presence in a molecule. | |
| 5631 # | |
| 5632 # Key 149 description: O=P | |
| 5633 # | |
| 5634 sub _Generate322KeySetKey149 { | |
| 5635 my($This) = @_; | |
| 5636 my($BondSymbol) = '='; | |
| 5637 | |
| 5638 return $This->_DetectBondKeys('O', 'P', $BondSymbol); | |
| 5639 } | |
| 5640 | |
| 5641 # Generate 322 keyset key 150 value as 1/0 indicating its presence/absence or | |
| 5642 # count of its presence in a molecule. | |
| 5643 # | |
| 5644 # Key 150 description: O=F | |
| 5645 # | |
| 5646 sub _Generate322KeySetKey150 { | |
| 5647 my($This) = @_; | |
| 5648 my($BondSymbol) = '='; | |
| 5649 | |
| 5650 return $This->_DetectBondKeys('O', 'F', $BondSymbol); | |
| 5651 } | |
| 5652 | |
| 5653 # Generate 322 keyset key 151 value as 1/0 indicating its presence/absence or | |
| 5654 # count of its presence in a molecule. | |
| 5655 # | |
| 5656 # Key 151 description: O=Br | |
| 5657 # | |
| 5658 sub _Generate322KeySetKey151 { | |
| 5659 my($This) = @_; | |
| 5660 my($BondSymbol) = '='; | |
| 5661 | |
| 5662 return $This->_DetectBondKeys('O', 'Br', $BondSymbol); | |
| 5663 } | |
| 5664 | |
| 5665 # Generate 322 keyset key 152 value as 1/0 indicating its presence/absence or | |
| 5666 # count of its presence in a molecule. | |
| 5667 # | |
| 5668 # Key 152 description: O=Si | |
| 5669 # | |
| 5670 sub _Generate322KeySetKey152 { | |
| 5671 my($This) = @_; | |
| 5672 my($BondSymbol) = '='; | |
| 5673 | |
| 5674 return $This->_DetectBondKeys('O', 'Si', $BondSymbol); | |
| 5675 } | |
| 5676 | |
| 5677 # Generate 322 keyset key 153 value as 1/0 indicating its presence/absence or | |
| 5678 # count of its presence in a molecule. | |
| 5679 # | |
| 5680 # Key 153 description: O=I | |
| 5681 # | |
| 5682 sub _Generate322KeySetKey153 { | |
| 5683 my($This) = @_; | |
| 5684 my($BondSymbol) = '='; | |
| 5685 | |
| 5686 return $This->_DetectBondKeys('O', 'I', $BondSymbol); | |
| 5687 } | |
| 5688 | |
| 5689 # Generate 322 keyset key 154 value as 1/0 indicating its presence/absence or | |
| 5690 # count of its presence in a molecule. | |
| 5691 # | |
| 5692 # Key 154 description: O=X | |
| 5693 # | |
| 5694 sub _Generate322KeySetKey154 { | |
| 5695 my($This) = @_; | |
| 5696 my($BondSymbol) = '='; | |
| 5697 | |
| 5698 return $This->_DetectBondKeys('O', 'Z', $BondSymbol); | |
| 5699 } | |
| 5700 | |
| 5701 # Generate 322 keyset key 155 value as 1/0 indicating its presence/absence or | |
| 5702 # count of its presence in a molecule. | |
| 5703 # | |
| 5704 # Key 155 description: S=S | |
| 5705 # | |
| 5706 sub _Generate322KeySetKey155 { | |
| 5707 my($This) = @_; | |
| 5708 my($BondSymbol) = '='; | |
| 5709 | |
| 5710 return $This->_DetectBondKeys('S', 'S', $BondSymbol); | |
| 5711 } | |
| 5712 | |
| 5713 # Generate 322 keyset key 156 value as 1/0 indicating its presence/absence or | |
| 5714 # count of its presence in a molecule. | |
| 5715 # | |
| 5716 # Key 156 description: S=Cl | |
| 5717 # | |
| 5718 sub _Generate322KeySetKey156 { | |
| 5719 my($This) = @_; | |
| 5720 my($BondSymbol) = '='; | |
| 5721 | |
| 5722 return $This->_DetectBondKeys('S', 'Cl', $BondSymbol); | |
| 5723 } | |
| 5724 | |
| 5725 # Generate 322 keyset key 157 value as 1/0 indicating its presence/absence or | |
| 5726 # count of its presence in a molecule. | |
| 5727 # | |
| 5728 # Key 157 description: S=P | |
| 5729 # | |
| 5730 sub _Generate322KeySetKey157 { | |
| 5731 my($This) = @_; | |
| 5732 my($BondSymbol) = '='; | |
| 5733 | |
| 5734 return $This->_DetectBondKeys('S', 'P', $BondSymbol); | |
| 5735 } | |
| 5736 | |
| 5737 # Generate 322 keyset key 158 value as 1/0 indicating its presence/absence or | |
| 5738 # count of its presence in a molecule. | |
| 5739 # | |
| 5740 # Key 158 description: S=F | |
| 5741 # | |
| 5742 sub _Generate322KeySetKey158 { | |
| 5743 my($This) = @_; | |
| 5744 my($BondSymbol) = '='; | |
| 5745 | |
| 5746 return $This->_DetectBondKeys('S', 'F', $BondSymbol); | |
| 5747 } | |
| 5748 | |
| 5749 # Generate 322 keyset key 159 value as 1/0 indicating its presence/absence or | |
| 5750 # count of its presence in a molecule. | |
| 5751 # | |
| 5752 # Key 159 description: S=Br | |
| 5753 # | |
| 5754 sub _Generate322KeySetKey159 { | |
| 5755 my($This) = @_; | |
| 5756 my($BondSymbol) = '='; | |
| 5757 | |
| 5758 return $This->_DetectBondKeys('S', 'Br', $BondSymbol); | |
| 5759 } | |
| 5760 | |
| 5761 # Generate 322 keyset key 160 value as 1/0 indicating its presence/absence or | |
| 5762 # count of its presence in a molecule. | |
| 5763 # | |
| 5764 # Key 160 description: S=Si | |
| 5765 # | |
| 5766 sub _Generate322KeySetKey160 { | |
| 5767 my($This) = @_; | |
| 5768 my($BondSymbol) = '='; | |
| 5769 | |
| 5770 return $This->_DetectBondKeys('S', 'Si', $BondSymbol); | |
| 5771 } | |
| 5772 | |
| 5773 # Generate 322 keyset key 161 value as 1/0 indicating its presence/absence or | |
| 5774 # count of its presence in a molecule. | |
| 5775 # | |
| 5776 # Key 161 description: S=I | |
| 5777 # | |
| 5778 sub _Generate322KeySetKey161 { | |
| 5779 my($This) = @_; | |
| 5780 my($BondSymbol) = '='; | |
| 5781 | |
| 5782 return $This->_DetectBondKeys('S', 'I', $BondSymbol); | |
| 5783 } | |
| 5784 | |
| 5785 # Generate 322 keyset key 162 value as 1/0 indicating its presence/absence or | |
| 5786 # count of its presence in a molecule. | |
| 5787 # | |
| 5788 # Key 162 description: S=X | |
| 5789 # | |
| 5790 sub _Generate322KeySetKey162 { | |
| 5791 my($This) = @_; | |
| 5792 my($BondSymbol) = '='; | |
| 5793 | |
| 5794 return $This->_DetectBondKeys('S', 'Z', $BondSymbol); | |
| 5795 } | |
| 5796 | |
| 5797 # Generate 322 keyset key 163 value as 1/0 indicating its presence/absence or | |
| 5798 # count of its presence in a molecule. | |
| 5799 # | |
| 5800 # Key 163 description: Cl=Cl | |
| 5801 # | |
| 5802 sub _Generate322KeySetKey163 { | |
| 5803 my($This) = @_; | |
| 5804 my($BondSymbol) = '='; | |
| 5805 | |
| 5806 return $This->_DetectBondKeys('Cl', 'Cl', $BondSymbol); | |
| 5807 } | |
| 5808 | |
| 5809 # Generate 322 keyset key 164 value as 1/0 indicating its presence/absence or | |
| 5810 # count of its presence in a molecule. | |
| 5811 # | |
| 5812 # Key 164 description: Cl=P | |
| 5813 # | |
| 5814 sub _Generate322KeySetKey164 { | |
| 5815 my($This) = @_; | |
| 5816 my($BondSymbol) = '='; | |
| 5817 | |
| 5818 return $This->_DetectBondKeys('Cl', 'P', $BondSymbol); | |
| 5819 } | |
| 5820 | |
| 5821 # Generate 322 keyset key 165 value as 1/0 indicating its presence/absence or | |
| 5822 # count of its presence in a molecule. | |
| 5823 # | |
| 5824 # Key 165 description: Cl=F | |
| 5825 # | |
| 5826 sub _Generate322KeySetKey165 { | |
| 5827 my($This) = @_; | |
| 5828 my($BondSymbol) = '='; | |
| 5829 | |
| 5830 return $This->_DetectBondKeys('Cl', 'F', $BondSymbol); | |
| 5831 } | |
| 5832 | |
| 5833 # Generate 322 keyset key 166 value as 1/0 indicating its presence/absence or | |
| 5834 # count of its presence in a molecule. | |
| 5835 # | |
| 5836 # Key 166 description: Cl=Br | |
| 5837 # | |
| 5838 sub _Generate322KeySetKey166 { | |
| 5839 my($This) = @_; | |
| 5840 my($BondSymbol) = '='; | |
| 5841 | |
| 5842 return $This->_DetectBondKeys('Cl', 'Br', $BondSymbol); | |
| 5843 } | |
| 5844 | |
| 5845 # Generate 322 keyset key 167 value as 1/0 indicating its presence/absence or | |
| 5846 # count of its presence in a molecule. | |
| 5847 # | |
| 5848 # Key 167 description: Cl=Si | |
| 5849 # | |
| 5850 sub _Generate322KeySetKey167 { | |
| 5851 my($This) = @_; | |
| 5852 my($BondSymbol) = '='; | |
| 5853 | |
| 5854 return $This->_DetectBondKeys('Cl', 'Si', $BondSymbol); | |
| 5855 } | |
| 5856 | |
| 5857 # Generate 322 keyset key 168 value as 1/0 indicating its presence/absence or | |
| 5858 # count of its presence in a molecule. | |
| 5859 # | |
| 5860 # Key 168 description: Cl=I | |
| 5861 # | |
| 5862 sub _Generate322KeySetKey168 { | |
| 5863 my($This) = @_; | |
| 5864 my($BondSymbol) = '='; | |
| 5865 | |
| 5866 return $This->_DetectBondKeys('Cl', 'I', $BondSymbol); | |
| 5867 } | |
| 5868 | |
| 5869 # Generate 322 keyset key 169 value as 1/0 indicating its presence/absence or | |
| 5870 # count of its presence in a molecule. | |
| 5871 # | |
| 5872 # Key 169 description: Cl=X | |
| 5873 # | |
| 5874 sub _Generate322KeySetKey169 { | |
| 5875 my($This) = @_; | |
| 5876 my($BondSymbol) = '='; | |
| 5877 | |
| 5878 return $This->_DetectBondKeys('Cl', 'Z', $BondSymbol); | |
| 5879 } | |
| 5880 | |
| 5881 # Generate 322 keyset key 170 value as 1/0 indicating its presence/absence or | |
| 5882 # count of its presence in a molecule. | |
| 5883 # | |
| 5884 # Key 170 description: P=P | |
| 5885 # | |
| 5886 sub _Generate322KeySetKey170 { | |
| 5887 my($This) = @_; | |
| 5888 my($BondSymbol) = '='; | |
| 5889 | |
| 5890 return $This->_DetectBondKeys('P', 'P', $BondSymbol); | |
| 5891 } | |
| 5892 | |
| 5893 # Generate 322 keyset key 171 value as 1/0 indicating its presence/absence or | |
| 5894 # count of its presence in a molecule. | |
| 5895 # | |
| 5896 # Key 171 description: P=F | |
| 5897 # | |
| 5898 sub _Generate322KeySetKey171 { | |
| 5899 my($This) = @_; | |
| 5900 my($BondSymbol) = '='; | |
| 5901 | |
| 5902 return $This->_DetectBondKeys('P', 'F', $BondSymbol); | |
| 5903 } | |
| 5904 | |
| 5905 # Generate 322 keyset key 172 value as 1/0 indicating its presence/absence or | |
| 5906 # count of its presence in a molecule. | |
| 5907 # | |
| 5908 # Key 172 description: P=Br | |
| 5909 # | |
| 5910 sub _Generate322KeySetKey172 { | |
| 5911 my($This) = @_; | |
| 5912 my($BondSymbol) = '='; | |
| 5913 | |
| 5914 return $This->_DetectBondKeys('P', 'Br', $BondSymbol); | |
| 5915 } | |
| 5916 | |
| 5917 # Generate 322 keyset key 173 value as 1/0 indicating its presence/absence or | |
| 5918 # count of its presence in a molecule. | |
| 5919 # | |
| 5920 # Key 173 description: P=Si | |
| 5921 # | |
| 5922 sub _Generate322KeySetKey173 { | |
| 5923 my($This) = @_; | |
| 5924 my($BondSymbol) = '='; | |
| 5925 | |
| 5926 return $This->_DetectBondKeys('P', 'Si', $BondSymbol); | |
| 5927 } | |
| 5928 | |
| 5929 # Generate 322 keyset key 174 value as 1/0 indicating its presence/absence or | |
| 5930 # count of its presence in a molecule. | |
| 5931 # | |
| 5932 # Key 174 description: P=I | |
| 5933 # | |
| 5934 sub _Generate322KeySetKey174 { | |
| 5935 my($This) = @_; | |
| 5936 my($BondSymbol) = '='; | |
| 5937 | |
| 5938 return $This->_DetectBondKeys('P', 'I', $BondSymbol); | |
| 5939 } | |
| 5940 | |
| 5941 # Generate 322 keyset key 175 value as 1/0 indicating its presence/absence or | |
| 5942 # count of its presence in a molecule. | |
| 5943 # | |
| 5944 # Key 175 description: P=X | |
| 5945 # | |
| 5946 sub _Generate322KeySetKey175 { | |
| 5947 my($This) = @_; | |
| 5948 my($BondSymbol) = '='; | |
| 5949 | |
| 5950 return $This->_DetectBondKeys('P', 'Z', $BondSymbol); | |
| 5951 } | |
| 5952 | |
| 5953 # Generate 322 keyset key 176 value as 1/0 indicating its presence/absence or | |
| 5954 # count of its presence in a molecule. | |
| 5955 # | |
| 5956 # Key 176 description: F=F | |
| 5957 # | |
| 5958 sub _Generate322KeySetKey176 { | |
| 5959 my($This) = @_; | |
| 5960 my($BondSymbol) = '='; | |
| 5961 | |
| 5962 return $This->_DetectBondKeys('F', 'F', $BondSymbol); | |
| 5963 } | |
| 5964 | |
| 5965 # Generate 322 keyset key 177 value as 1/0 indicating its presence/absence or | |
| 5966 # count of its presence in a molecule. | |
| 5967 # | |
| 5968 # Key 177 description: F=Br | |
| 5969 # | |
| 5970 sub _Generate322KeySetKey177 { | |
| 5971 my($This) = @_; | |
| 5972 my($BondSymbol) = '='; | |
| 5973 | |
| 5974 return $This->_DetectBondKeys('F', 'Br', $BondSymbol); | |
| 5975 } | |
| 5976 | |
| 5977 # Generate 322 keyset key 178 value as 1/0 indicating its presence/absence or | |
| 5978 # count of its presence in a molecule. | |
| 5979 # | |
| 5980 # Key 178 description: F=Si | |
| 5981 # | |
| 5982 sub _Generate322KeySetKey178 { | |
| 5983 my($This) = @_; | |
| 5984 my($BondSymbol) = '='; | |
| 5985 | |
| 5986 return $This->_DetectBondKeys('F', 'Si', $BondSymbol); | |
| 5987 } | |
| 5988 | |
| 5989 # Generate 322 keyset key 179 value as 1/0 indicating its presence/absence or | |
| 5990 # count of its presence in a molecule. | |
| 5991 # | |
| 5992 # Key 179 description: F=I | |
| 5993 # | |
| 5994 sub _Generate322KeySetKey179 { | |
| 5995 my($This) = @_; | |
| 5996 my($BondSymbol) = '='; | |
| 5997 | |
| 5998 return $This->_DetectBondKeys('F', 'I', $BondSymbol); | |
| 5999 } | |
| 6000 | |
| 6001 # Generate 322 keyset key 180 value as 1/0 indicating its presence/absence or | |
| 6002 # count of its presence in a molecule. | |
| 6003 # | |
| 6004 # Key 180 description: F=X | |
| 6005 # | |
| 6006 sub _Generate322KeySetKey180 { | |
| 6007 my($This) = @_; | |
| 6008 my($BondSymbol) = '='; | |
| 6009 | |
| 6010 return $This->_DetectBondKeys('F', 'Z', $BondSymbol); | |
| 6011 } | |
| 6012 | |
| 6013 # Generate 322 keyset key 181 value as 1/0 indicating its presence/absence or | |
| 6014 # count of its presence in a molecule. | |
| 6015 # | |
| 6016 # Key 181 description: Br=Br | |
| 6017 # | |
| 6018 sub _Generate322KeySetKey181 { | |
| 6019 my($This) = @_; | |
| 6020 my($BondSymbol) = '='; | |
| 6021 | |
| 6022 return $This->_DetectBondKeys('Br', 'Br', $BondSymbol); | |
| 6023 } | |
| 6024 | |
| 6025 # Generate 322 keyset key 182 value as 1/0 indicating its presence/absence or | |
| 6026 # count of its presence in a molecule. | |
| 6027 # | |
| 6028 # Key 182 description: Br=Si | |
| 6029 # | |
| 6030 sub _Generate322KeySetKey182 { | |
| 6031 my($This) = @_; | |
| 6032 my($BondSymbol) = '='; | |
| 6033 | |
| 6034 return $This->_DetectBondKeys('Br', 'Si', $BondSymbol); | |
| 6035 } | |
| 6036 | |
| 6037 # Generate 322 keyset key 183 value as 1/0 indicating its presence/absence or | |
| 6038 # count of its presence in a molecule. | |
| 6039 # | |
| 6040 # Key 183 description: Br=I | |
| 6041 # | |
| 6042 sub _Generate322KeySetKey183 { | |
| 6043 my($This) = @_; | |
| 6044 my($BondSymbol) = '='; | |
| 6045 | |
| 6046 return $This->_DetectBondKeys('Br', 'I', $BondSymbol); | |
| 6047 } | |
| 6048 | |
| 6049 # Generate 322 keyset key 184 value as 1/0 indicating its presence/absence or | |
| 6050 # count of its presence in a molecule. | |
| 6051 # | |
| 6052 # Key 184 description: Br=X | |
| 6053 # | |
| 6054 sub _Generate322KeySetKey184 { | |
| 6055 my($This) = @_; | |
| 6056 my($BondSymbol) = '='; | |
| 6057 | |
| 6058 return $This->_DetectBondKeys('Br', 'Z', $BondSymbol); | |
| 6059 } | |
| 6060 | |
| 6061 # Generate 322 keyset key 185 value as 1/0 indicating its presence/absence or | |
| 6062 # count of its presence in a molecule. | |
| 6063 # | |
| 6064 # Key 185 description: Si=Si | |
| 6065 # | |
| 6066 sub _Generate322KeySetKey185 { | |
| 6067 my($This) = @_; | |
| 6068 my($BondSymbol) = '='; | |
| 6069 | |
| 6070 return $This->_DetectBondKeys('Si', 'Si', $BondSymbol); | |
| 6071 } | |
| 6072 | |
| 6073 # Generate 322 keyset key 186 value as 1/0 indicating its presence/absence or | |
| 6074 # count of its presence in a molecule. | |
| 6075 # | |
| 6076 # Key 186 description: Si=I | |
| 6077 # | |
| 6078 sub _Generate322KeySetKey186 { | |
| 6079 my($This) = @_; | |
| 6080 my($BondSymbol) = '='; | |
| 6081 | |
| 6082 return $This->_DetectBondKeys('Si', 'I', $BondSymbol); | |
| 6083 } | |
| 6084 | |
| 6085 # Generate 322 keyset key 187 value as 1/0 indicating its presence/absence or | |
| 6086 # count of its presence in a molecule. | |
| 6087 # | |
| 6088 # Key 187 description: Si=X | |
| 6089 # | |
| 6090 sub _Generate322KeySetKey187 { | |
| 6091 my($This) = @_; | |
| 6092 my($BondSymbol) = '='; | |
| 6093 | |
| 6094 return $This->_DetectBondKeys('Si', 'Z', $BondSymbol); | |
| 6095 } | |
| 6096 | |
| 6097 # Generate 322 keyset key 188 value as 1/0 indicating its presence/absence or | |
| 6098 # count of its presence in a molecule. | |
| 6099 # | |
| 6100 # Key 188 description: I=I | |
| 6101 # | |
| 6102 sub _Generate322KeySetKey188 { | |
| 6103 my($This) = @_; | |
| 6104 my($BondSymbol) = '='; | |
| 6105 | |
| 6106 return $This->_DetectBondKeys('I', 'I', $BondSymbol); | |
| 6107 } | |
| 6108 | |
| 6109 # Generate 322 keyset key 189 value as 1/0 indicating its presence/absence or | |
| 6110 # count of its presence in a molecule. | |
| 6111 # | |
| 6112 # Key 189 description: I=X | |
| 6113 # | |
| 6114 sub _Generate322KeySetKey189 { | |
| 6115 my($This) = @_; | |
| 6116 my($BondSymbol) = '='; | |
| 6117 | |
| 6118 return $This->_DetectBondKeys('I', 'Z', $BondSymbol); | |
| 6119 } | |
| 6120 | |
| 6121 # Generate 322 keyset key 190 value as 1/0 indicating its presence/absence or | |
| 6122 # count of its presence in a molecule. | |
| 6123 # | |
| 6124 # Key 190 description: X=X | |
| 6125 # | |
| 6126 sub _Generate322KeySetKey190 { | |
| 6127 my($This) = @_; | |
| 6128 my($BondSymbol) = '='; | |
| 6129 | |
| 6130 return $This->_DetectBondKeys('Z', 'Z', $BondSymbol); | |
| 6131 } | |
| 6132 | |
| 6133 # Generate 322 keyset key 191 value as 1/0 indicating its presence/absence or | |
| 6134 # count of its presence in a molecule. | |
| 6135 # | |
| 6136 # Key 191 description: C#C | |
| 6137 # | |
| 6138 sub _Generate322KeySetKey191 { | |
| 6139 my($This) = @_; | |
| 6140 my($BondSymbol) = '#'; | |
| 6141 | |
| 6142 return $This->_DetectBondKeys('C', 'C', $BondSymbol); | |
| 6143 } | |
| 6144 | |
| 6145 # Generate 322 keyset key 192 value as 1/0 indicating its presence/absence or | |
| 6146 # count of its presence in a molecule. | |
| 6147 # | |
| 6148 # Key 192 description: C#N | |
| 6149 # | |
| 6150 sub _Generate322KeySetKey192 { | |
| 6151 my($This) = @_; | |
| 6152 my($BondSymbol) = '#'; | |
| 6153 | |
| 6154 return $This->_DetectBondKeys('C', 'N', $BondSymbol); | |
| 6155 } | |
| 6156 | |
| 6157 # Generate 322 keyset key 193 value as 1/0 indicating its presence/absence or | |
| 6158 # count of its presence in a molecule. | |
| 6159 # | |
| 6160 # Key 193 description: C#O | |
| 6161 # | |
| 6162 sub _Generate322KeySetKey193 { | |
| 6163 my($This) = @_; | |
| 6164 my($BondSymbol) = '#'; | |
| 6165 | |
| 6166 return $This->_DetectBondKeys('C', 'O', $BondSymbol); | |
| 6167 } | |
| 6168 | |
| 6169 # Generate 322 keyset key 194 value as 1/0 indicating its presence/absence or | |
| 6170 # count of its presence in a molecule. | |
| 6171 # | |
| 6172 # Key 194 description: C#S | |
| 6173 # | |
| 6174 sub _Generate322KeySetKey194 { | |
| 6175 my($This) = @_; | |
| 6176 my($BondSymbol) = '#'; | |
| 6177 | |
| 6178 return $This->_DetectBondKeys('C', 'S', $BondSymbol); | |
| 6179 } | |
| 6180 | |
| 6181 # Generate 322 keyset key 195 value as 1/0 indicating its presence/absence or | |
| 6182 # count of its presence in a molecule. | |
| 6183 # | |
| 6184 # Key 195 description: C#Cl | |
| 6185 # | |
| 6186 sub _Generate322KeySetKey195 { | |
| 6187 my($This) = @_; | |
| 6188 my($BondSymbol) = '#'; | |
| 6189 | |
| 6190 return $This->_DetectBondKeys('C', 'Cl', $BondSymbol); | |
| 6191 } | |
| 6192 | |
| 6193 # Generate 322 keyset key 196 value as 1/0 indicating its presence/absence or | |
| 6194 # count of its presence in a molecule. | |
| 6195 # | |
| 6196 # Key 196 description: C#P | |
| 6197 # | |
| 6198 sub _Generate322KeySetKey196 { | |
| 6199 my($This) = @_; | |
| 6200 my($BondSymbol) = '#'; | |
| 6201 | |
| 6202 return $This->_DetectBondKeys('C', 'P', $BondSymbol); | |
| 6203 } | |
| 6204 | |
| 6205 # Generate 322 keyset key 197 value as 1/0 indicating its presence/absence or | |
| 6206 # count of its presence in a molecule. | |
| 6207 # | |
| 6208 # Key 197 description: C#F | |
| 6209 # | |
| 6210 sub _Generate322KeySetKey197 { | |
| 6211 my($This) = @_; | |
| 6212 my($BondSymbol) = '#'; | |
| 6213 | |
| 6214 return $This->_DetectBondKeys('C', 'F', $BondSymbol); | |
| 6215 } | |
| 6216 | |
| 6217 # Generate 322 keyset key 198 value as 1/0 indicating its presence/absence or | |
| 6218 # count of its presence in a molecule. | |
| 6219 # | |
| 6220 # Key 198 description: C#Br | |
| 6221 # | |
| 6222 sub _Generate322KeySetKey198 { | |
| 6223 my($This) = @_; | |
| 6224 my($BondSymbol) = '#'; | |
| 6225 | |
| 6226 return $This->_DetectBondKeys('C', 'Br', $BondSymbol); | |
| 6227 } | |
| 6228 | |
| 6229 # Generate 322 keyset key 199 value as 1/0 indicating its presence/absence or | |
| 6230 # count of its presence in a molecule. | |
| 6231 # | |
| 6232 # Key 199 description: C#Si | |
| 6233 # | |
| 6234 sub _Generate322KeySetKey199 { | |
| 6235 my($This) = @_; | |
| 6236 my($BondSymbol) = '#'; | |
| 6237 | |
| 6238 return $This->_DetectBondKeys('C', 'Si', $BondSymbol); | |
| 6239 } | |
| 6240 | |
| 6241 # Generate 322 keyset key 200 value as 1/0 indicating its presence/absence or | |
| 6242 # count of its presence in a molecule. | |
| 6243 # | |
| 6244 # Key 200 description: C#I | |
| 6245 # | |
| 6246 sub _Generate322KeySetKey200 { | |
| 6247 my($This) = @_; | |
| 6248 my($BondSymbol) = '#'; | |
| 6249 | |
| 6250 return $This->_DetectBondKeys('C', 'I', $BondSymbol); | |
| 6251 } | |
| 6252 | |
| 6253 # Generate 322 keyset key 201 value as 1/0 indicating its presence/absence or | |
| 6254 # count of its presence in a molecule. | |
| 6255 # | |
| 6256 # Key 201 description: C#X | |
| 6257 # | |
| 6258 sub _Generate322KeySetKey201 { | |
| 6259 my($This) = @_; | |
| 6260 my($BondSymbol) = '#'; | |
| 6261 | |
| 6262 return $This->_DetectBondKeys('C', 'Z', $BondSymbol); | |
| 6263 } | |
| 6264 | |
| 6265 # Generate 322 keyset key 202 value as 1/0 indicating its presence/absence or | |
| 6266 # count of its presence in a molecule. | |
| 6267 # | |
| 6268 # Key 202 description: N#N | |
| 6269 # | |
| 6270 sub _Generate322KeySetKey202 { | |
| 6271 my($This) = @_; | |
| 6272 my($BondSymbol) = '#'; | |
| 6273 | |
| 6274 return $This->_DetectBondKeys('N', 'N', $BondSymbol); | |
| 6275 } | |
| 6276 | |
| 6277 # Generate 322 keyset key 203 value as 1/0 indicating its presence/absence or | |
| 6278 # count of its presence in a molecule. | |
| 6279 # | |
| 6280 # Key 203 description: N#O | |
| 6281 # | |
| 6282 sub _Generate322KeySetKey203 { | |
| 6283 my($This) = @_; | |
| 6284 my($BondSymbol) = '#'; | |
| 6285 | |
| 6286 return $This->_DetectBondKeys('N', 'O', $BondSymbol); | |
| 6287 } | |
| 6288 | |
| 6289 # Generate 322 keyset key 204 value as 1/0 indicating its presence/absence or | |
| 6290 # count of its presence in a molecule. | |
| 6291 # | |
| 6292 # Key 204 description: N#S | |
| 6293 # | |
| 6294 sub _Generate322KeySetKey204 { | |
| 6295 my($This) = @_; | |
| 6296 my($BondSymbol) = '#'; | |
| 6297 | |
| 6298 return $This->_DetectBondKeys('N', 'S', $BondSymbol); | |
| 6299 } | |
| 6300 | |
| 6301 # Generate 322 keyset key 205 value as 1/0 indicating its presence/absence or | |
| 6302 # count of its presence in a molecule. | |
| 6303 # | |
| 6304 # Key 205 description: N#Cl | |
| 6305 # | |
| 6306 sub _Generate322KeySetKey205 { | |
| 6307 my($This) = @_; | |
| 6308 my($BondSymbol) = '#'; | |
| 6309 | |
| 6310 return $This->_DetectBondKeys('N', 'Cl', $BondSymbol); | |
| 6311 } | |
| 6312 | |
| 6313 # Generate 322 keyset key 206 value as 1/0 indicating its presence/absence or | |
| 6314 # count of its presence in a molecule. | |
| 6315 # | |
| 6316 # Key 206 description: N#P | |
| 6317 # | |
| 6318 sub _Generate322KeySetKey206 { | |
| 6319 my($This) = @_; | |
| 6320 my($BondSymbol) = '#'; | |
| 6321 | |
| 6322 return $This->_DetectBondKeys('N', 'P', $BondSymbol); | |
| 6323 } | |
| 6324 | |
| 6325 # Generate 322 keyset key 207 value as 1/0 indicating its presence/absence or | |
| 6326 # count of its presence in a molecule. | |
| 6327 # | |
| 6328 # Key 207 description: N#F | |
| 6329 # | |
| 6330 sub _Generate322KeySetKey207 { | |
| 6331 my($This) = @_; | |
| 6332 my($BondSymbol) = '#'; | |
| 6333 | |
| 6334 return $This->_DetectBondKeys('N', 'F', $BondSymbol); | |
| 6335 } | |
| 6336 | |
| 6337 # Generate 322 keyset key 208 value as 1/0 indicating its presence/absence or | |
| 6338 # count of its presence in a molecule. | |
| 6339 # | |
| 6340 # Key 208 description: N#Br | |
| 6341 # | |
| 6342 sub _Generate322KeySetKey208 { | |
| 6343 my($This) = @_; | |
| 6344 my($BondSymbol) = '#'; | |
| 6345 | |
| 6346 return $This->_DetectBondKeys('N', 'Br', $BondSymbol); | |
| 6347 } | |
| 6348 | |
| 6349 # Generate 322 keyset key 209 value as 1/0 indicating its presence/absence or | |
| 6350 # count of its presence in a molecule. | |
| 6351 # | |
| 6352 # Key 209 description: N#Si | |
| 6353 # | |
| 6354 sub _Generate322KeySetKey209 { | |
| 6355 my($This) = @_; | |
| 6356 my($BondSymbol) = '#'; | |
| 6357 | |
| 6358 return $This->_DetectBondKeys('N', 'Si', $BondSymbol); | |
| 6359 } | |
| 6360 | |
| 6361 # Generate 322 keyset key 210 value as 1/0 indicating its presence/absence or | |
| 6362 # count of its presence in a molecule. | |
| 6363 # | |
| 6364 # Key 210 description: N#I | |
| 6365 # | |
| 6366 sub _Generate322KeySetKey210 { | |
| 6367 my($This) = @_; | |
| 6368 my($BondSymbol) = '#'; | |
| 6369 | |
| 6370 return $This->_DetectBondKeys('N', 'I', $BondSymbol); | |
| 6371 } | |
| 6372 | |
| 6373 # Generate 322 keyset key 211 value as 1/0 indicating its presence/absence or | |
| 6374 # count of its presence in a molecule. | |
| 6375 # | |
| 6376 # Key 211 description: N#X | |
| 6377 # | |
| 6378 sub _Generate322KeySetKey211 { | |
| 6379 my($This) = @_; | |
| 6380 my($BondSymbol) = '#'; | |
| 6381 | |
| 6382 return $This->_DetectBondKeys('N', 'Z', $BondSymbol); | |
| 6383 } | |
| 6384 | |
| 6385 # Generate 322 keyset key 212 value as 1/0 indicating its presence/absence or | |
| 6386 # count of its presence in a molecule. | |
| 6387 # | |
| 6388 # Key 212 description: O#O | |
| 6389 # | |
| 6390 sub _Generate322KeySetKey212 { | |
| 6391 my($This) = @_; | |
| 6392 my($BondSymbol) = '#'; | |
| 6393 | |
| 6394 return $This->_DetectBondKeys('O', 'O', $BondSymbol); | |
| 6395 } | |
| 6396 | |
| 6397 # Generate 322 keyset key 213 value as 1/0 indicating its presence/absence or | |
| 6398 # count of its presence in a molecule. | |
| 6399 # | |
| 6400 # Key 213 description: O#S | |
| 6401 # | |
| 6402 sub _Generate322KeySetKey213 { | |
| 6403 my($This) = @_; | |
| 6404 my($BondSymbol) = '#'; | |
| 6405 | |
| 6406 return $This->_DetectBondKeys('O', 'S', $BondSymbol); | |
| 6407 } | |
| 6408 | |
| 6409 # Generate 322 keyset key 214 value as 1/0 indicating its presence/absence or | |
| 6410 # count of its presence in a molecule. | |
| 6411 # | |
| 6412 # Key 214 description: O#Cl | |
| 6413 # | |
| 6414 sub _Generate322KeySetKey214 { | |
| 6415 my($This) = @_; | |
| 6416 my($BondSymbol) = '#'; | |
| 6417 | |
| 6418 return $This->_DetectBondKeys('O', 'Cl', $BondSymbol); | |
| 6419 } | |
| 6420 | |
| 6421 # Generate 322 keyset key 215 value as 1/0 indicating its presence/absence or | |
| 6422 # count of its presence in a molecule. | |
| 6423 # | |
| 6424 # Key 215 description: O#P | |
| 6425 # | |
| 6426 sub _Generate322KeySetKey215 { | |
| 6427 my($This) = @_; | |
| 6428 my($BondSymbol) = '#'; | |
| 6429 | |
| 6430 return $This->_DetectBondKeys('O', 'P', $BondSymbol); | |
| 6431 } | |
| 6432 | |
| 6433 # Generate 322 keyset key 216 value as 1/0 indicating its presence/absence or | |
| 6434 # count of its presence in a molecule. | |
| 6435 # | |
| 6436 # Key 216 description: O#F | |
| 6437 # | |
| 6438 sub _Generate322KeySetKey216 { | |
| 6439 my($This) = @_; | |
| 6440 my($BondSymbol) = '#'; | |
| 6441 | |
| 6442 return $This->_DetectBondKeys('O', 'F', $BondSymbol); | |
| 6443 } | |
| 6444 | |
| 6445 # Generate 322 keyset key 217 value as 1/0 indicating its presence/absence or | |
| 6446 # count of its presence in a molecule. | |
| 6447 # | |
| 6448 # Key 217 description: O#Br | |
| 6449 # | |
| 6450 sub _Generate322KeySetKey217 { | |
| 6451 my($This) = @_; | |
| 6452 my($BondSymbol) = '#'; | |
| 6453 | |
| 6454 return $This->_DetectBondKeys('O', 'Br', $BondSymbol); | |
| 6455 } | |
| 6456 | |
| 6457 # Generate 322 keyset key 218 value as 1/0 indicating its presence/absence or | |
| 6458 # count of its presence in a molecule. | |
| 6459 # | |
| 6460 # Key 218 description: O#Si | |
| 6461 # | |
| 6462 sub _Generate322KeySetKey218 { | |
| 6463 my($This) = @_; | |
| 6464 my($BondSymbol) = '#'; | |
| 6465 | |
| 6466 return $This->_DetectBondKeys('O', 'Si', $BondSymbol); | |
| 6467 } | |
| 6468 | |
| 6469 # Generate 322 keyset key 219 value as 1/0 indicating its presence/absence or | |
| 6470 # count of its presence in a molecule. | |
| 6471 # | |
| 6472 # Key 219 description: O#I | |
| 6473 # | |
| 6474 sub _Generate322KeySetKey219 { | |
| 6475 my($This) = @_; | |
| 6476 my($BondSymbol) = '#'; | |
| 6477 | |
| 6478 return $This->_DetectBondKeys('O', 'I', $BondSymbol); | |
| 6479 } | |
| 6480 | |
| 6481 # Generate 322 keyset key 220 value as 1/0 indicating its presence/absence or | |
| 6482 # count of its presence in a molecule. | |
| 6483 # | |
| 6484 # Key 220 description: O#X | |
| 6485 # | |
| 6486 sub _Generate322KeySetKey220 { | |
| 6487 my($This) = @_; | |
| 6488 my($BondSymbol) = '#'; | |
| 6489 | |
| 6490 return $This->_DetectBondKeys('O', 'Z', $BondSymbol); | |
| 6491 } | |
| 6492 | |
| 6493 # Generate 322 keyset key 221 value as 1/0 indicating its presence/absence or | |
| 6494 # count of its presence in a molecule. | |
| 6495 # | |
| 6496 # Key 221 description: S#S | |
| 6497 # | |
| 6498 sub _Generate322KeySetKey221 { | |
| 6499 my($This) = @_; | |
| 6500 my($BondSymbol) = '#'; | |
| 6501 | |
| 6502 return $This->_DetectBondKeys('S', 'S', $BondSymbol); | |
| 6503 } | |
| 6504 | |
| 6505 # Generate 322 keyset key 222 value as 1/0 indicating its presence/absence or | |
| 6506 # count of its presence in a molecule. | |
| 6507 # | |
| 6508 # Key 222 description: S#Cl | |
| 6509 # | |
| 6510 sub _Generate322KeySetKey222 { | |
| 6511 my($This) = @_; | |
| 6512 my($BondSymbol) = '#'; | |
| 6513 | |
| 6514 return $This->_DetectBondKeys('S', 'Cl', $BondSymbol); | |
| 6515 } | |
| 6516 | |
| 6517 # Generate 322 keyset key 223 value as 1/0 indicating its presence/absence or | |
| 6518 # count of its presence in a molecule. | |
| 6519 # | |
| 6520 # Key 223 description: S#P | |
| 6521 # | |
| 6522 sub _Generate322KeySetKey223 { | |
| 6523 my($This) = @_; | |
| 6524 my($BondSymbol) = '#'; | |
| 6525 | |
| 6526 return $This->_DetectBondKeys('S', 'P', $BondSymbol); | |
| 6527 } | |
| 6528 | |
| 6529 # Generate 322 keyset key 224 value as 1/0 indicating its presence/absence or | |
| 6530 # count of its presence in a molecule. | |
| 6531 # | |
| 6532 # Key 224 description: S#F | |
| 6533 # | |
| 6534 sub _Generate322KeySetKey224 { | |
| 6535 my($This) = @_; | |
| 6536 my($BondSymbol) = '#'; | |
| 6537 | |
| 6538 return $This->_DetectBondKeys('S', 'F', $BondSymbol); | |
| 6539 } | |
| 6540 | |
| 6541 # Generate 322 keyset key 225 value as 1/0 indicating its presence/absence or | |
| 6542 # count of its presence in a molecule. | |
| 6543 # | |
| 6544 # Key 225 description: S#Br | |
| 6545 # | |
| 6546 sub _Generate322KeySetKey225 { | |
| 6547 my($This) = @_; | |
| 6548 my($BondSymbol) = '#'; | |
| 6549 | |
| 6550 return $This->_DetectBondKeys('S', 'Br', $BondSymbol); | |
| 6551 } | |
| 6552 | |
| 6553 # Generate 322 keyset key 226 value as 1/0 indicating its presence/absence or | |
| 6554 # count of its presence in a molecule. | |
| 6555 # | |
| 6556 # Key 226 description: S#Si | |
| 6557 # | |
| 6558 sub _Generate322KeySetKey226 { | |
| 6559 my($This) = @_; | |
| 6560 my($BondSymbol) = '#'; | |
| 6561 | |
| 6562 return $This->_DetectBondKeys('S', 'Si', $BondSymbol); | |
| 6563 } | |
| 6564 | |
| 6565 # Generate 322 keyset key 227 value as 1/0 indicating its presence/absence or | |
| 6566 # count of its presence in a molecule. | |
| 6567 # | |
| 6568 # Key 227 description: S#I | |
| 6569 # | |
| 6570 sub _Generate322KeySetKey227 { | |
| 6571 my($This) = @_; | |
| 6572 my($BondSymbol) = '#'; | |
| 6573 | |
| 6574 return $This->_DetectBondKeys('S', 'I', $BondSymbol); | |
| 6575 } | |
| 6576 | |
| 6577 # Generate 322 keyset key 228 value as 1/0 indicating its presence/absence or | |
| 6578 # count of its presence in a molecule. | |
| 6579 # | |
| 6580 # Key 228 description: S#X | |
| 6581 # | |
| 6582 sub _Generate322KeySetKey228 { | |
| 6583 my($This) = @_; | |
| 6584 my($BondSymbol) = '#'; | |
| 6585 | |
| 6586 return $This->_DetectBondKeys('S', 'Z', $BondSymbol); | |
| 6587 } | |
| 6588 | |
| 6589 # Generate 322 keyset key 229 value as 1/0 indicating its presence/absence or | |
| 6590 # count of its presence in a molecule. | |
| 6591 # | |
| 6592 # Key 229 description: Cl#Cl | |
| 6593 # | |
| 6594 sub _Generate322KeySetKey229 { | |
| 6595 my($This) = @_; | |
| 6596 my($BondSymbol) = '#'; | |
| 6597 | |
| 6598 return $This->_DetectBondKeys('Cl', 'Cl', $BondSymbol); | |
| 6599 } | |
| 6600 | |
| 6601 # Generate 322 keyset key 230 value as 1/0 indicating its presence/absence or | |
| 6602 # count of its presence in a molecule. | |
| 6603 # | |
| 6604 # Key 230 description: Cl#P | |
| 6605 # | |
| 6606 sub _Generate322KeySetKey230 { | |
| 6607 my($This) = @_; | |
| 6608 my($BondSymbol) = '#'; | |
| 6609 | |
| 6610 return $This->_DetectBondKeys('Cl', 'P', $BondSymbol); | |
| 6611 } | |
| 6612 | |
| 6613 # Generate 322 keyset key 231 value as 1/0 indicating its presence/absence or | |
| 6614 # count of its presence in a molecule. | |
| 6615 # | |
| 6616 # Key 231 description: Cl#F | |
| 6617 # | |
| 6618 sub _Generate322KeySetKey231 { | |
| 6619 my($This) = @_; | |
| 6620 my($BondSymbol) = '#'; | |
| 6621 | |
| 6622 return $This->_DetectBondKeys('Cl', 'F', $BondSymbol); | |
| 6623 } | |
| 6624 | |
| 6625 # Generate 322 keyset key 232 value as 1/0 indicating its presence/absence or | |
| 6626 # count of its presence in a molecule. | |
| 6627 # | |
| 6628 # Key 232 description: Cl#Br | |
| 6629 # | |
| 6630 sub _Generate322KeySetKey232 { | |
| 6631 my($This) = @_; | |
| 6632 my($BondSymbol) = '#'; | |
| 6633 | |
| 6634 return $This->_DetectBondKeys('Cl', 'Br', $BondSymbol); | |
| 6635 } | |
| 6636 | |
| 6637 # Generate 322 keyset key 233 value as 1/0 indicating its presence/absence or | |
| 6638 # count of its presence in a molecule. | |
| 6639 # | |
| 6640 # Key 233 description: Cl#Si | |
| 6641 # | |
| 6642 sub _Generate322KeySetKey233 { | |
| 6643 my($This) = @_; | |
| 6644 my($BondSymbol) = '#'; | |
| 6645 | |
| 6646 return $This->_DetectBondKeys('Cl', 'Si', $BondSymbol); | |
| 6647 } | |
| 6648 | |
| 6649 # Generate 322 keyset key 234 value as 1/0 indicating its presence/absence or | |
| 6650 # count of its presence in a molecule. | |
| 6651 # | |
| 6652 # Key 234 description: Cl#I | |
| 6653 # | |
| 6654 sub _Generate322KeySetKey234 { | |
| 6655 my($This) = @_; | |
| 6656 my($BondSymbol) = '#'; | |
| 6657 | |
| 6658 return $This->_DetectBondKeys('Cl', 'I', $BondSymbol); | |
| 6659 } | |
| 6660 | |
| 6661 # Generate 322 keyset key 235 value as 1/0 indicating its presence/absence or | |
| 6662 # count of its presence in a molecule. | |
| 6663 # | |
| 6664 # Key 235 description: Cl#X | |
| 6665 # | |
| 6666 sub _Generate322KeySetKey235 { | |
| 6667 my($This) = @_; | |
| 6668 my($BondSymbol) = '#'; | |
| 6669 | |
| 6670 return $This->_DetectBondKeys('Cl', 'Z', $BondSymbol); | |
| 6671 } | |
| 6672 | |
| 6673 # Generate 322 keyset key 236 value as 1/0 indicating its presence/absence or | |
| 6674 # count of its presence in a molecule. | |
| 6675 # | |
| 6676 # Key 236 description: P#P | |
| 6677 # | |
| 6678 sub _Generate322KeySetKey236 { | |
| 6679 my($This) = @_; | |
| 6680 my($BondSymbol) = '#'; | |
| 6681 | |
| 6682 return $This->_DetectBondKeys('P', 'P', $BondSymbol); | |
| 6683 } | |
| 6684 | |
| 6685 # Generate 322 keyset key 237 value as 1/0 indicating its presence/absence or | |
| 6686 # count of its presence in a molecule. | |
| 6687 # | |
| 6688 # Key 237 description: P#F | |
| 6689 # | |
| 6690 sub _Generate322KeySetKey237 { | |
| 6691 my($This) = @_; | |
| 6692 my($BondSymbol) = '#'; | |
| 6693 | |
| 6694 return $This->_DetectBondKeys('P', 'F', $BondSymbol); | |
| 6695 } | |
| 6696 | |
| 6697 # Generate 322 keyset key 238 value as 1/0 indicating its presence/absence or | |
| 6698 # count of its presence in a molecule. | |
| 6699 # | |
| 6700 # Key 238 description: P#Br | |
| 6701 # | |
| 6702 sub _Generate322KeySetKey238 { | |
| 6703 my($This) = @_; | |
| 6704 my($BondSymbol) = '#'; | |
| 6705 | |
| 6706 return $This->_DetectBondKeys('P', 'Br', $BondSymbol); | |
| 6707 } | |
| 6708 | |
| 6709 # Generate 322 keyset key 239 value as 1/0 indicating its presence/absence or | |
| 6710 # count of its presence in a molecule. | |
| 6711 # | |
| 6712 # Key 239 description: P#Si | |
| 6713 # | |
| 6714 sub _Generate322KeySetKey239 { | |
| 6715 my($This) = @_; | |
| 6716 my($BondSymbol) = '#'; | |
| 6717 | |
| 6718 return $This->_DetectBondKeys('P', 'Si', $BondSymbol); | |
| 6719 } | |
| 6720 | |
| 6721 # Generate 322 keyset key 240 value as 1/0 indicating its presence/absence or | |
| 6722 # count of its presence in a molecule. | |
| 6723 # | |
| 6724 # Key 240 description: P#I | |
| 6725 # | |
| 6726 sub _Generate322KeySetKey240 { | |
| 6727 my($This) = @_; | |
| 6728 my($BondSymbol) = '#'; | |
| 6729 | |
| 6730 return $This->_DetectBondKeys('P', 'I', $BondSymbol); | |
| 6731 } | |
| 6732 | |
| 6733 # Generate 322 keyset key 241 value as 1/0 indicating its presence/absence or | |
| 6734 # count of its presence in a molecule. | |
| 6735 # | |
| 6736 # Key 241 description: P#X | |
| 6737 # | |
| 6738 sub _Generate322KeySetKey241 { | |
| 6739 my($This) = @_; | |
| 6740 my($BondSymbol) = '#'; | |
| 6741 | |
| 6742 return $This->_DetectBondKeys('P', 'Z', $BondSymbol); | |
| 6743 } | |
| 6744 | |
| 6745 # Generate 322 keyset key 242 value as 1/0 indicating its presence/absence or | |
| 6746 # count of its presence in a molecule. | |
| 6747 # | |
| 6748 # Key 242 description: F#F | |
| 6749 # | |
| 6750 sub _Generate322KeySetKey242 { | |
| 6751 my($This) = @_; | |
| 6752 my($BondSymbol) = '#'; | |
| 6753 | |
| 6754 return $This->_DetectBondKeys('F', 'F', $BondSymbol); | |
| 6755 } | |
| 6756 | |
| 6757 # Generate 322 keyset key 243 value as 1/0 indicating its presence/absence or | |
| 6758 # count of its presence in a molecule. | |
| 6759 # | |
| 6760 # Key 243 description: F#Br | |
| 6761 # | |
| 6762 sub _Generate322KeySetKey243 { | |
| 6763 my($This) = @_; | |
| 6764 my($BondSymbol) = '#'; | |
| 6765 | |
| 6766 return $This->_DetectBondKeys('F', 'Br', $BondSymbol); | |
| 6767 } | |
| 6768 | |
| 6769 # Generate 322 keyset key 244 value as 1/0 indicating its presence/absence or | |
| 6770 # count of its presence in a molecule. | |
| 6771 # | |
| 6772 # Key 244 description: F#Si | |
| 6773 # | |
| 6774 sub _Generate322KeySetKey244 { | |
| 6775 my($This) = @_; | |
| 6776 my($BondSymbol) = '#'; | |
| 6777 | |
| 6778 return $This->_DetectBondKeys('F', 'Si', $BondSymbol); | |
| 6779 } | |
| 6780 | |
| 6781 # Generate 322 keyset key 245 value as 1/0 indicating its presence/absence or | |
| 6782 # count of its presence in a molecule. | |
| 6783 # | |
| 6784 # Key 245 description: F#I | |
| 6785 # | |
| 6786 sub _Generate322KeySetKey245 { | |
| 6787 my($This) = @_; | |
| 6788 my($BondSymbol) = '#'; | |
| 6789 | |
| 6790 return $This->_DetectBondKeys('F', 'I', $BondSymbol); | |
| 6791 } | |
| 6792 | |
| 6793 # Generate 322 keyset key 246 value as 1/0 indicating its presence/absence or | |
| 6794 # count of its presence in a molecule. | |
| 6795 # | |
| 6796 # Key 246 description: F#X | |
| 6797 # | |
| 6798 sub _Generate322KeySetKey246 { | |
| 6799 my($This) = @_; | |
| 6800 my($BondSymbol) = '#'; | |
| 6801 | |
| 6802 return $This->_DetectBondKeys('F', 'Z', $BondSymbol); | |
| 6803 } | |
| 6804 | |
| 6805 # Generate 322 keyset key 247 value as 1/0 indicating its presence/absence or | |
| 6806 # count of its presence in a molecule. | |
| 6807 # | |
| 6808 # Key 247 description: Br#Br | |
| 6809 # | |
| 6810 sub _Generate322KeySetKey247 { | |
| 6811 my($This) = @_; | |
| 6812 my($BondSymbol) = '#'; | |
| 6813 | |
| 6814 return $This->_DetectBondKeys('Br', 'Br', $BondSymbol); | |
| 6815 } | |
| 6816 | |
| 6817 # Generate 322 keyset key 248 value as 1/0 indicating its presence/absence or | |
| 6818 # count of its presence in a molecule. | |
| 6819 # | |
| 6820 # Key 248 description: Br#Si | |
| 6821 # | |
| 6822 sub _Generate322KeySetKey248 { | |
| 6823 my($This) = @_; | |
| 6824 my($BondSymbol) = '#'; | |
| 6825 | |
| 6826 return $This->_DetectBondKeys('Br', 'Si', $BondSymbol); | |
| 6827 } | |
| 6828 | |
| 6829 # Generate 322 keyset key 249 value as 1/0 indicating its presence/absence or | |
| 6830 # count of its presence in a molecule. | |
| 6831 # | |
| 6832 # Key 249 description: Br#I | |
| 6833 # | |
| 6834 sub _Generate322KeySetKey249 { | |
| 6835 my($This) = @_; | |
| 6836 my($BondSymbol) = '#'; | |
| 6837 | |
| 6838 return $This->_DetectBondKeys('Br', 'I', $BondSymbol); | |
| 6839 } | |
| 6840 | |
| 6841 # Generate 322 keyset key 250 value as 1/0 indicating its presence/absence or | |
| 6842 # count of its presence in a molecule. | |
| 6843 # | |
| 6844 # Key 250 description: Br#X | |
| 6845 # | |
| 6846 sub _Generate322KeySetKey250 { | |
| 6847 my($This) = @_; | |
| 6848 my($BondSymbol) = '#'; | |
| 6849 | |
| 6850 return $This->_DetectBondKeys('Br', 'Z', $BondSymbol); | |
| 6851 } | |
| 6852 | |
| 6853 # Generate 322 keyset key 251 value as 1/0 indicating its presence/absence or | |
| 6854 # count of its presence in a molecule. | |
| 6855 # | |
| 6856 # Key 251 description: Si#Si | |
| 6857 # | |
| 6858 sub _Generate322KeySetKey251 { | |
| 6859 my($This) = @_; | |
| 6860 my($BondSymbol) = '#'; | |
| 6861 | |
| 6862 return $This->_DetectBondKeys('Si', 'Si', $BondSymbol); | |
| 6863 } | |
| 6864 | |
| 6865 # Generate 322 keyset key 252 value as 1/0 indicating its presence/absence or | |
| 6866 # count of its presence in a molecule. | |
| 6867 # | |
| 6868 # Key 252 description: Si#I | |
| 6869 # | |
| 6870 sub _Generate322KeySetKey252 { | |
| 6871 my($This) = @_; | |
| 6872 my($BondSymbol) = '#'; | |
| 6873 | |
| 6874 return $This->_DetectBondKeys('Si', 'I', $BondSymbol); | |
| 6875 } | |
| 6876 | |
| 6877 # Generate 322 keyset key 253 value as 1/0 indicating its presence/absence or | |
| 6878 # count of its presence in a molecule. | |
| 6879 # | |
| 6880 # Key 253 description: Si#X | |
| 6881 # | |
| 6882 sub _Generate322KeySetKey253 { | |
| 6883 my($This) = @_; | |
| 6884 my($BondSymbol) = '#'; | |
| 6885 | |
| 6886 return $This->_DetectBondKeys('Si', 'Z', $BondSymbol); | |
| 6887 } | |
| 6888 | |
| 6889 # Generate 322 keyset key 254 value as 1/0 indicating its presence/absence or | |
| 6890 # count of its presence in a molecule. | |
| 6891 # | |
| 6892 # Key 254 description: I#I | |
| 6893 # | |
| 6894 sub _Generate322KeySetKey254 { | |
| 6895 my($This) = @_; | |
| 6896 my($BondSymbol) = '#'; | |
| 6897 | |
| 6898 return $This->_DetectBondKeys('I', 'I', $BondSymbol); | |
| 6899 } | |
| 6900 | |
| 6901 # Generate 322 keyset key 255 value as 1/0 indicating its presence/absence or | |
| 6902 # count of its presence in a molecule. | |
| 6903 # | |
| 6904 # Key 255 description: I#X | |
| 6905 # | |
| 6906 sub _Generate322KeySetKey255 { | |
| 6907 my($This) = @_; | |
| 6908 my($BondSymbol) = '#'; | |
| 6909 | |
| 6910 return $This->_DetectBondKeys('I', 'Z', $BondSymbol); | |
| 6911 } | |
| 6912 | |
| 6913 # Generate 322 keyset key 256 value as 1/0 indicating its presence/absence or | |
| 6914 # count of its presence in a molecule. | |
| 6915 # | |
| 6916 # Key 256 description: X#X | |
| 6917 # | |
| 6918 sub _Generate322KeySetKey256 { | |
| 6919 my($This) = @_; | |
| 6920 my($BondSymbol) = '#'; | |
| 6921 | |
| 6922 return $This->_DetectBondKeys('Z', 'Z', $BondSymbol); | |
| 6923 } | |
| 6924 | |
| 6925 # Generate 322 keyset key 257 value as 1/0 indicating its presence/absence or | |
| 6926 # count of its presence in a molecule. | |
| 6927 # | |
| 6928 # Key 257 description: C$C | |
| 6929 # | |
| 6930 sub _Generate322KeySetKey257 { | |
| 6931 my($This) = @_; | |
| 6932 my($BondSymbol) = '$'; | |
| 6933 | |
| 6934 return $This->_DetectBondKeys('C', 'C', $BondSymbol); | |
| 6935 } | |
| 6936 | |
| 6937 # Generate 322 keyset key 258 value as 1/0 indicating its presence/absence or | |
| 6938 # count of its presence in a molecule. | |
| 6939 # | |
| 6940 # Key 258 description: C$N | |
| 6941 # | |
| 6942 sub _Generate322KeySetKey258 { | |
| 6943 my($This) = @_; | |
| 6944 my($BondSymbol) = '$'; | |
| 6945 | |
| 6946 return $This->_DetectBondKeys('C', 'N', $BondSymbol); | |
| 6947 } | |
| 6948 | |
| 6949 # Generate 322 keyset key 259 value as 1/0 indicating its presence/absence or | |
| 6950 # count of its presence in a molecule. | |
| 6951 # | |
| 6952 # Key 259 description: C$O | |
| 6953 # | |
| 6954 sub _Generate322KeySetKey259 { | |
| 6955 my($This) = @_; | |
| 6956 my($BondSymbol) = '$'; | |
| 6957 | |
| 6958 return $This->_DetectBondKeys('C', 'O', $BondSymbol); | |
| 6959 } | |
| 6960 | |
| 6961 # Generate 322 keyset key 260 value as 1/0 indicating its presence/absence or | |
| 6962 # count of its presence in a molecule. | |
| 6963 # | |
| 6964 # Key 260 description: C$S | |
| 6965 # | |
| 6966 sub _Generate322KeySetKey260 { | |
| 6967 my($This) = @_; | |
| 6968 my($BondSymbol) = '$'; | |
| 6969 | |
| 6970 return $This->_DetectBondKeys('C', 'S', $BondSymbol); | |
| 6971 } | |
| 6972 | |
| 6973 # Generate 322 keyset key 261 value as 1/0 indicating its presence/absence or | |
| 6974 # count of its presence in a molecule. | |
| 6975 # | |
| 6976 # Key 261 description: C$Cl | |
| 6977 # | |
| 6978 sub _Generate322KeySetKey261 { | |
| 6979 my($This) = @_; | |
| 6980 my($BondSymbol) = '$'; | |
| 6981 | |
| 6982 return $This->_DetectBondKeys('C', 'Cl', $BondSymbol); | |
| 6983 } | |
| 6984 | |
| 6985 # Generate 322 keyset key 262 value as 1/0 indicating its presence/absence or | |
| 6986 # count of its presence in a molecule. | |
| 6987 # | |
| 6988 # Key 262 description: C$P | |
| 6989 # | |
| 6990 sub _Generate322KeySetKey262 { | |
| 6991 my($This) = @_; | |
| 6992 my($BondSymbol) = '$'; | |
| 6993 | |
| 6994 return $This->_DetectBondKeys('C', 'P', $BondSymbol); | |
| 6995 } | |
| 6996 | |
| 6997 # Generate 322 keyset key 263 value as 1/0 indicating its presence/absence or | |
| 6998 # count of its presence in a molecule. | |
| 6999 # | |
| 7000 # Key 263 description: C$F | |
| 7001 # | |
| 7002 sub _Generate322KeySetKey263 { | |
| 7003 my($This) = @_; | |
| 7004 my($BondSymbol) = '$'; | |
| 7005 | |
| 7006 return $This->_DetectBondKeys('C', 'F', $BondSymbol); | |
| 7007 } | |
| 7008 | |
| 7009 # Generate 322 keyset key 264 value as 1/0 indicating its presence/absence or | |
| 7010 # count of its presence in a molecule. | |
| 7011 # | |
| 7012 # Key 264 description: C$Br | |
| 7013 # | |
| 7014 sub _Generate322KeySetKey264 { | |
| 7015 my($This) = @_; | |
| 7016 my($BondSymbol) = '$'; | |
| 7017 | |
| 7018 return $This->_DetectBondKeys('C', 'Br', $BondSymbol); | |
| 7019 } | |
| 7020 | |
| 7021 # Generate 322 keyset key 265 value as 1/0 indicating its presence/absence or | |
| 7022 # count of its presence in a molecule. | |
| 7023 # | |
| 7024 # Key 265 description: C$Si | |
| 7025 # | |
| 7026 sub _Generate322KeySetKey265 { | |
| 7027 my($This) = @_; | |
| 7028 my($BondSymbol) = '$'; | |
| 7029 | |
| 7030 return $This->_DetectBondKeys('C', 'Si', $BondSymbol); | |
| 7031 } | |
| 7032 | |
| 7033 # Generate 322 keyset key 266 value as 1/0 indicating its presence/absence or | |
| 7034 # count of its presence in a molecule. | |
| 7035 # | |
| 7036 # Key 266 description: C$I | |
| 7037 # | |
| 7038 sub _Generate322KeySetKey266 { | |
| 7039 my($This) = @_; | |
| 7040 my($BondSymbol) = '$'; | |
| 7041 | |
| 7042 return $This->_DetectBondKeys('C', 'I', $BondSymbol); | |
| 7043 } | |
| 7044 | |
| 7045 # Generate 322 keyset key 267 value as 1/0 indicating its presence/absence or | |
| 7046 # count of its presence in a molecule. | |
| 7047 # | |
| 7048 # Key 267 description: C$X | |
| 7049 # | |
| 7050 sub _Generate322KeySetKey267 { | |
| 7051 my($This) = @_; | |
| 7052 my($BondSymbol) = '$'; | |
| 7053 | |
| 7054 return $This->_DetectBondKeys('C', 'Z', $BondSymbol); | |
| 7055 } | |
| 7056 | |
| 7057 # Generate 322 keyset key 268 value as 1/0 indicating its presence/absence or | |
| 7058 # count of its presence in a molecule. | |
| 7059 # | |
| 7060 # Key 268 description: N$N | |
| 7061 # | |
| 7062 sub _Generate322KeySetKey268 { | |
| 7063 my($This) = @_; | |
| 7064 my($BondSymbol) = '$'; | |
| 7065 | |
| 7066 return $This->_DetectBondKeys('N', 'N', $BondSymbol); | |
| 7067 } | |
| 7068 | |
| 7069 # Generate 322 keyset key 269 value as 1/0 indicating its presence/absence or | |
| 7070 # count of its presence in a molecule. | |
| 7071 # | |
| 7072 # Key 269 description: N$O | |
| 7073 # | |
| 7074 sub _Generate322KeySetKey269 { | |
| 7075 my($This) = @_; | |
| 7076 my($BondSymbol) = '$'; | |
| 7077 | |
| 7078 return $This->_DetectBondKeys('N', 'O', $BondSymbol); | |
| 7079 } | |
| 7080 | |
| 7081 # Generate 322 keyset key 270 value as 1/0 indicating its presence/absence or | |
| 7082 # count of its presence in a molecule. | |
| 7083 # | |
| 7084 # Key 270 description: N$S | |
| 7085 # | |
| 7086 sub _Generate322KeySetKey270 { | |
| 7087 my($This) = @_; | |
| 7088 my($BondSymbol) = '$'; | |
| 7089 | |
| 7090 return $This->_DetectBondKeys('N', 'S', $BondSymbol); | |
| 7091 } | |
| 7092 | |
| 7093 # Generate 322 keyset key 271 value as 1/0 indicating its presence/absence or | |
| 7094 # count of its presence in a molecule. | |
| 7095 # | |
| 7096 # Key 271 description: N$Cl | |
| 7097 # | |
| 7098 sub _Generate322KeySetKey271 { | |
| 7099 my($This) = @_; | |
| 7100 my($BondSymbol) = '$'; | |
| 7101 | |
| 7102 return $This->_DetectBondKeys('N', 'Cl', $BondSymbol); | |
| 7103 } | |
| 7104 | |
| 7105 # Generate 322 keyset key 272 value as 1/0 indicating its presence/absence or | |
| 7106 # count of its presence in a molecule. | |
| 7107 # | |
| 7108 # Key 272 description: N$P | |
| 7109 # | |
| 7110 sub _Generate322KeySetKey272 { | |
| 7111 my($This) = @_; | |
| 7112 my($BondSymbol) = '$'; | |
| 7113 | |
| 7114 return $This->_DetectBondKeys('N', 'P', $BondSymbol); | |
| 7115 } | |
| 7116 | |
| 7117 # Generate 322 keyset key 273 value as 1/0 indicating its presence/absence or | |
| 7118 # count of its presence in a molecule. | |
| 7119 # | |
| 7120 # Key 273 description: N$F | |
| 7121 # | |
| 7122 sub _Generate322KeySetKey273 { | |
| 7123 my($This) = @_; | |
| 7124 my($BondSymbol) = '$'; | |
| 7125 | |
| 7126 return $This->_DetectBondKeys('N', 'F', $BondSymbol); | |
| 7127 } | |
| 7128 | |
| 7129 # Generate 322 keyset key 274 value as 1/0 indicating its presence/absence or | |
| 7130 # count of its presence in a molecule. | |
| 7131 # | |
| 7132 # Key 274 description: N$Br | |
| 7133 # | |
| 7134 sub _Generate322KeySetKey274 { | |
| 7135 my($This) = @_; | |
| 7136 my($BondSymbol) = '$'; | |
| 7137 | |
| 7138 return $This->_DetectBondKeys('N', 'Br', $BondSymbol); | |
| 7139 } | |
| 7140 | |
| 7141 # Generate 322 keyset key 275 value as 1/0 indicating its presence/absence or | |
| 7142 # count of its presence in a molecule. | |
| 7143 # | |
| 7144 # Key 275 description: N$Si | |
| 7145 # | |
| 7146 sub _Generate322KeySetKey275 { | |
| 7147 my($This) = @_; | |
| 7148 my($BondSymbol) = '$'; | |
| 7149 | |
| 7150 return $This->_DetectBondKeys('N', 'Si', $BondSymbol); | |
| 7151 } | |
| 7152 | |
| 7153 # Generate 322 keyset key 276 value as 1/0 indicating its presence/absence or | |
| 7154 # count of its presence in a molecule. | |
| 7155 # | |
| 7156 # Key 276 description: N$I | |
| 7157 # | |
| 7158 sub _Generate322KeySetKey276 { | |
| 7159 my($This) = @_; | |
| 7160 my($BondSymbol) = '$'; | |
| 7161 | |
| 7162 return $This->_DetectBondKeys('N', 'I', $BondSymbol); | |
| 7163 } | |
| 7164 | |
| 7165 # Generate 322 keyset key 277 value as 1/0 indicating its presence/absence or | |
| 7166 # count of its presence in a molecule. | |
| 7167 # | |
| 7168 # Key 277 description: N$X | |
| 7169 # | |
| 7170 sub _Generate322KeySetKey277 { | |
| 7171 my($This) = @_; | |
| 7172 my($BondSymbol) = '$'; | |
| 7173 | |
| 7174 return $This->_DetectBondKeys('N', 'Z', $BondSymbol); | |
| 7175 } | |
| 7176 | |
| 7177 # Generate 322 keyset key 278 value as 1/0 indicating its presence/absence or | |
| 7178 # count of its presence in a molecule. | |
| 7179 # | |
| 7180 # Key 278 description: O$O | |
| 7181 # | |
| 7182 sub _Generate322KeySetKey278 { | |
| 7183 my($This) = @_; | |
| 7184 my($BondSymbol) = '$'; | |
| 7185 | |
| 7186 return $This->_DetectBondKeys('O', 'O', $BondSymbol); | |
| 7187 } | |
| 7188 | |
| 7189 # Generate 322 keyset key 279 value as 1/0 indicating its presence/absence or | |
| 7190 # count of its presence in a molecule. | |
| 7191 # | |
| 7192 # Key 279 description: O$S | |
| 7193 # | |
| 7194 sub _Generate322KeySetKey279 { | |
| 7195 my($This) = @_; | |
| 7196 my($BondSymbol) = '$'; | |
| 7197 | |
| 7198 return $This->_DetectBondKeys('O', 'S', $BondSymbol); | |
| 7199 } | |
| 7200 | |
| 7201 # Generate 322 keyset key 280 value as 1/0 indicating its presence/absence or | |
| 7202 # count of its presence in a molecule. | |
| 7203 # | |
| 7204 # Key 280 description: O$Cl | |
| 7205 # | |
| 7206 sub _Generate322KeySetKey280 { | |
| 7207 my($This) = @_; | |
| 7208 my($BondSymbol) = '$'; | |
| 7209 | |
| 7210 return $This->_DetectBondKeys('O', 'Cl', $BondSymbol); | |
| 7211 } | |
| 7212 | |
| 7213 # Generate 322 keyset key 281 value as 1/0 indicating its presence/absence or | |
| 7214 # count of its presence in a molecule. | |
| 7215 # | |
| 7216 # Key 281 description: O$P | |
| 7217 # | |
| 7218 sub _Generate322KeySetKey281 { | |
| 7219 my($This) = @_; | |
| 7220 my($BondSymbol) = '$'; | |
| 7221 | |
| 7222 return $This->_DetectBondKeys('O', 'P', $BondSymbol); | |
| 7223 } | |
| 7224 | |
| 7225 # Generate 322 keyset key 282 value as 1/0 indicating its presence/absence or | |
| 7226 # count of its presence in a molecule. | |
| 7227 # | |
| 7228 # Key 282 description: O$F | |
| 7229 # | |
| 7230 sub _Generate322KeySetKey282 { | |
| 7231 my($This) = @_; | |
| 7232 my($BondSymbol) = '$'; | |
| 7233 | |
| 7234 return $This->_DetectBondKeys('O', 'F', $BondSymbol); | |
| 7235 } | |
| 7236 | |
| 7237 # Generate 322 keyset key 283 value as 1/0 indicating its presence/absence or | |
| 7238 # count of its presence in a molecule. | |
| 7239 # | |
| 7240 # Key 283 description: O$Br | |
| 7241 # | |
| 7242 sub _Generate322KeySetKey283 { | |
| 7243 my($This) = @_; | |
| 7244 my($BondSymbol) = '$'; | |
| 7245 | |
| 7246 return $This->_DetectBondKeys('O', 'Br', $BondSymbol); | |
| 7247 } | |
| 7248 | |
| 7249 # Generate 322 keyset key 284 value as 1/0 indicating its presence/absence or | |
| 7250 # count of its presence in a molecule. | |
| 7251 # | |
| 7252 # Key 284 description: O$Si | |
| 7253 # | |
| 7254 sub _Generate322KeySetKey284 { | |
| 7255 my($This) = @_; | |
| 7256 my($BondSymbol) = '$'; | |
| 7257 | |
| 7258 return $This->_DetectBondKeys('O', 'Si', $BondSymbol); | |
| 7259 } | |
| 7260 | |
| 7261 # Generate 322 keyset key 285 value as 1/0 indicating its presence/absence or | |
| 7262 # count of its presence in a molecule. | |
| 7263 # | |
| 7264 # Key 285 description: O$I | |
| 7265 # | |
| 7266 sub _Generate322KeySetKey285 { | |
| 7267 my($This) = @_; | |
| 7268 my($BondSymbol) = '$'; | |
| 7269 | |
| 7270 return $This->_DetectBondKeys('O', 'I', $BondSymbol); | |
| 7271 } | |
| 7272 | |
| 7273 # Generate 322 keyset key 286 value as 1/0 indicating its presence/absence or | |
| 7274 # count of its presence in a molecule. | |
| 7275 # | |
| 7276 # Key 286 description: O$X | |
| 7277 # | |
| 7278 sub _Generate322KeySetKey286 { | |
| 7279 my($This) = @_; | |
| 7280 my($BondSymbol) = '$'; | |
| 7281 | |
| 7282 return $This->_DetectBondKeys('O', 'Z', $BondSymbol); | |
| 7283 } | |
| 7284 | |
| 7285 # Generate 322 keyset key 287 value as 1/0 indicating its presence/absence or | |
| 7286 # count of its presence in a molecule. | |
| 7287 # | |
| 7288 # Key 287 description: S$S | |
| 7289 # | |
| 7290 sub _Generate322KeySetKey287 { | |
| 7291 my($This) = @_; | |
| 7292 my($BondSymbol) = '$'; | |
| 7293 | |
| 7294 return $This->_DetectBondKeys('S', 'S', $BondSymbol); | |
| 7295 } | |
| 7296 | |
| 7297 # Generate 322 keyset key 288 value as 1/0 indicating its presence/absence or | |
| 7298 # count of its presence in a molecule. | |
| 7299 # | |
| 7300 # Key 288 description: S$Cl | |
| 7301 # | |
| 7302 sub _Generate322KeySetKey288 { | |
| 7303 my($This) = @_; | |
| 7304 my($BondSymbol) = '$'; | |
| 7305 | |
| 7306 return $This->_DetectBondKeys('S', 'Cl', $BondSymbol); | |
| 7307 } | |
| 7308 | |
| 7309 # Generate 322 keyset key 289 value as 1/0 indicating its presence/absence or | |
| 7310 # count of its presence in a molecule. | |
| 7311 # | |
| 7312 # Key 289 description: S$P | |
| 7313 # | |
| 7314 sub _Generate322KeySetKey289 { | |
| 7315 my($This) = @_; | |
| 7316 my($BondSymbol) = '$'; | |
| 7317 | |
| 7318 return $This->_DetectBondKeys('S', 'P', $BondSymbol); | |
| 7319 } | |
| 7320 | |
| 7321 # Generate 322 keyset key 290 value as 1/0 indicating its presence/absence or | |
| 7322 # count of its presence in a molecule. | |
| 7323 # | |
| 7324 # Key 290 description: S$F | |
| 7325 # | |
| 7326 sub _Generate322KeySetKey290 { | |
| 7327 my($This) = @_; | |
| 7328 my($BondSymbol) = '$'; | |
| 7329 | |
| 7330 return $This->_DetectBondKeys('S', 'F', $BondSymbol); | |
| 7331 } | |
| 7332 | |
| 7333 # Generate 322 keyset key 291 value as 1/0 indicating its presence/absence or | |
| 7334 # count of its presence in a molecule. | |
| 7335 # | |
| 7336 # Key 291 description: S$Br | |
| 7337 # | |
| 7338 sub _Generate322KeySetKey291 { | |
| 7339 my($This) = @_; | |
| 7340 my($BondSymbol) = '$'; | |
| 7341 | |
| 7342 return $This->_DetectBondKeys('S', 'Br', $BondSymbol); | |
| 7343 } | |
| 7344 | |
| 7345 # Generate 322 keyset key 292 value as 1/0 indicating its presence/absence or | |
| 7346 # count of its presence in a molecule. | |
| 7347 # | |
| 7348 # Key 292 description: S$Si | |
| 7349 # | |
| 7350 sub _Generate322KeySetKey292 { | |
| 7351 my($This) = @_; | |
| 7352 my($BondSymbol) = '$'; | |
| 7353 | |
| 7354 return $This->_DetectBondKeys('S', 'Si', $BondSymbol); | |
| 7355 } | |
| 7356 | |
| 7357 # Generate 322 keyset key 293 value as 1/0 indicating its presence/absence or | |
| 7358 # count of its presence in a molecule. | |
| 7359 # | |
| 7360 # Key 293 description: S$I | |
| 7361 # | |
| 7362 sub _Generate322KeySetKey293 { | |
| 7363 my($This) = @_; | |
| 7364 my($BondSymbol) = '$'; | |
| 7365 | |
| 7366 return $This->_DetectBondKeys('S', 'I', $BondSymbol); | |
| 7367 } | |
| 7368 | |
| 7369 # Generate 322 keyset key 294 value as 1/0 indicating its presence/absence or | |
| 7370 # count of its presence in a molecule. | |
| 7371 # | |
| 7372 # Key 294 description: S$X | |
| 7373 # | |
| 7374 sub _Generate322KeySetKey294 { | |
| 7375 my($This) = @_; | |
| 7376 my($BondSymbol) = '$'; | |
| 7377 | |
| 7378 return $This->_DetectBondKeys('S', 'Z', $BondSymbol); | |
| 7379 } | |
| 7380 | |
| 7381 # Generate 322 keyset key 295 value as 1/0 indicating its presence/absence or | |
| 7382 # count of its presence in a molecule. | |
| 7383 # | |
| 7384 # Key 295 description: Cl$Cl | |
| 7385 # | |
| 7386 sub _Generate322KeySetKey295 { | |
| 7387 my($This) = @_; | |
| 7388 my($BondSymbol) = '$'; | |
| 7389 | |
| 7390 return $This->_DetectBondKeys('Cl', 'Cl', $BondSymbol); | |
| 7391 } | |
| 7392 | |
| 7393 # Generate 322 keyset key 296 value as 1/0 indicating its presence/absence or | |
| 7394 # count of its presence in a molecule. | |
| 7395 # | |
| 7396 # Key 296 description: Cl$P | |
| 7397 # | |
| 7398 sub _Generate322KeySetKey296 { | |
| 7399 my($This) = @_; | |
| 7400 my($BondSymbol) = '$'; | |
| 7401 | |
| 7402 return $This->_DetectBondKeys('Cl', 'P', $BondSymbol); | |
| 7403 } | |
| 7404 | |
| 7405 # Generate 322 keyset key 297 value as 1/0 indicating its presence/absence or | |
| 7406 # count of its presence in a molecule. | |
| 7407 # | |
| 7408 # Key 297 description: Cl$F | |
| 7409 # | |
| 7410 sub _Generate322KeySetKey297 { | |
| 7411 my($This) = @_; | |
| 7412 my($BondSymbol) = '$'; | |
| 7413 | |
| 7414 return $This->_DetectBondKeys('Cl', 'F', $BondSymbol); | |
| 7415 } | |
| 7416 | |
| 7417 # Generate 322 keyset key 298 value as 1/0 indicating its presence/absence or | |
| 7418 # count of its presence in a molecule. | |
| 7419 # | |
| 7420 # Key 298 description: Cl$Br | |
| 7421 # | |
| 7422 sub _Generate322KeySetKey298 { | |
| 7423 my($This) = @_; | |
| 7424 my($BondSymbol) = '$'; | |
| 7425 | |
| 7426 return $This->_DetectBondKeys('Cl', 'Br', $BondSymbol); | |
| 7427 } | |
| 7428 | |
| 7429 # Generate 322 keyset key 299 value as 1/0 indicating its presence/absence or | |
| 7430 # count of its presence in a molecule. | |
| 7431 # | |
| 7432 # Key 299 description: Cl$Si | |
| 7433 # | |
| 7434 sub _Generate322KeySetKey299 { | |
| 7435 my($This) = @_; | |
| 7436 my($BondSymbol) = '$'; | |
| 7437 | |
| 7438 return $This->_DetectBondKeys('Cl', 'Si', $BondSymbol); | |
| 7439 } | |
| 7440 | |
| 7441 # Generate 322 keyset key 300 value as 1/0 indicating its presence/absence or | |
| 7442 # count of its presence in a molecule. | |
| 7443 # | |
| 7444 # Key 300 description: Cl$I | |
| 7445 # | |
| 7446 sub _Generate322KeySetKey300 { | |
| 7447 my($This) = @_; | |
| 7448 my($BondSymbol) = '$'; | |
| 7449 | |
| 7450 return $This->_DetectBondKeys('Cl', 'I', $BondSymbol); | |
| 7451 } | |
| 7452 | |
| 7453 # Generate 322 keyset key 301 value as 1/0 indicating its presence/absence or | |
| 7454 # count of its presence in a molecule. | |
| 7455 # | |
| 7456 # Key 301 description: Cl$X | |
| 7457 # | |
| 7458 sub _Generate322KeySetKey301 { | |
| 7459 my($This) = @_; | |
| 7460 my($BondSymbol) = '$'; | |
| 7461 | |
| 7462 return $This->_DetectBondKeys('Cl', 'Z', $BondSymbol); | |
| 7463 } | |
| 7464 | |
| 7465 # Generate 322 keyset key 302 value as 1/0 indicating its presence/absence or | |
| 7466 # count of its presence in a molecule. | |
| 7467 # | |
| 7468 # Key 302 description: P$P | |
| 7469 # | |
| 7470 sub _Generate322KeySetKey302 { | |
| 7471 my($This) = @_; | |
| 7472 my($BondSymbol) = '$'; | |
| 7473 | |
| 7474 return $This->_DetectBondKeys('P', 'P', $BondSymbol); | |
| 7475 } | |
| 7476 | |
| 7477 # Generate 322 keyset key 303 value as 1/0 indicating its presence/absence or | |
| 7478 # count of its presence in a molecule. | |
| 7479 # | |
| 7480 # Key 303 description: P$F | |
| 7481 # | |
| 7482 sub _Generate322KeySetKey303 { | |
| 7483 my($This) = @_; | |
| 7484 my($BondSymbol) = '$'; | |
| 7485 | |
| 7486 return $This->_DetectBondKeys('P', 'F', $BondSymbol); | |
| 7487 } | |
| 7488 | |
| 7489 # Generate 322 keyset key 304 value as 1/0 indicating its presence/absence or | |
| 7490 # count of its presence in a molecule. | |
| 7491 # | |
| 7492 # Key 304 description: P$Br | |
| 7493 # | |
| 7494 sub _Generate322KeySetKey304 { | |
| 7495 my($This) = @_; | |
| 7496 my($BondSymbol) = '$'; | |
| 7497 | |
| 7498 return $This->_DetectBondKeys('P', 'Br', $BondSymbol); | |
| 7499 } | |
| 7500 | |
| 7501 # Generate 322 keyset key 305 value as 1/0 indicating its presence/absence or | |
| 7502 # count of its presence in a molecule. | |
| 7503 # | |
| 7504 # Key 305 description: P$Si | |
| 7505 # | |
| 7506 sub _Generate322KeySetKey305 { | |
| 7507 my($This) = @_; | |
| 7508 my($BondSymbol) = '$'; | |
| 7509 | |
| 7510 return $This->_DetectBondKeys('P', 'Si', $BondSymbol); | |
| 7511 } | |
| 7512 | |
| 7513 # Generate 322 keyset key 306 value as 1/0 indicating its presence/absence or | |
| 7514 # count of its presence in a molecule. | |
| 7515 # | |
| 7516 # Key 306 description: P$I | |
| 7517 # | |
| 7518 sub _Generate322KeySetKey306 { | |
| 7519 my($This) = @_; | |
| 7520 my($BondSymbol) = '$'; | |
| 7521 | |
| 7522 return $This->_DetectBondKeys('P', 'I', $BondSymbol); | |
| 7523 } | |
| 7524 | |
| 7525 # Generate 322 keyset key 307 value as 1/0 indicating its presence/absence or | |
| 7526 # count of its presence in a molecule. | |
| 7527 # | |
| 7528 # Key 307 description: P$X | |
| 7529 # | |
| 7530 sub _Generate322KeySetKey307 { | |
| 7531 my($This) = @_; | |
| 7532 my($BondSymbol) = '$'; | |
| 7533 | |
| 7534 return $This->_DetectBondKeys('P', 'Z', $BondSymbol); | |
| 7535 } | |
| 7536 | |
| 7537 # Generate 322 keyset key 308 value as 1/0 indicating its presence/absence or | |
| 7538 # count of its presence in a molecule. | |
| 7539 # | |
| 7540 # Key 308 description: F$F | |
| 7541 # | |
| 7542 sub _Generate322KeySetKey308 { | |
| 7543 my($This) = @_; | |
| 7544 my($BondSymbol) = '$'; | |
| 7545 | |
| 7546 return $This->_DetectBondKeys('F', 'F', $BondSymbol); | |
| 7547 } | |
| 7548 | |
| 7549 # Generate 322 keyset key 309 value as 1/0 indicating its presence/absence or | |
| 7550 # count of its presence in a molecule. | |
| 7551 # | |
| 7552 # Key 309 description: F$Br | |
| 7553 # | |
| 7554 sub _Generate322KeySetKey309 { | |
| 7555 my($This) = @_; | |
| 7556 my($BondSymbol) = '$'; | |
| 7557 | |
| 7558 return $This->_DetectBondKeys('F', 'Br', $BondSymbol); | |
| 7559 } | |
| 7560 | |
| 7561 # Generate 322 keyset key 310 value as 1/0 indicating its presence/absence or | |
| 7562 # count of its presence in a molecule. | |
| 7563 # | |
| 7564 # Key 310 description: F$Si | |
| 7565 # | |
| 7566 sub _Generate322KeySetKey310 { | |
| 7567 my($This) = @_; | |
| 7568 my($BondSymbol) = '$'; | |
| 7569 | |
| 7570 return $This->_DetectBondKeys('F', 'Si', $BondSymbol); | |
| 7571 } | |
| 7572 | |
| 7573 # Generate 322 keyset key 311 value as 1/0 indicating its presence/absence or | |
| 7574 # count of its presence in a molecule. | |
| 7575 # | |
| 7576 # Key 311 description: F$I | |
| 7577 # | |
| 7578 sub _Generate322KeySetKey311 { | |
| 7579 my($This) = @_; | |
| 7580 my($BondSymbol) = '$'; | |
| 7581 | |
| 7582 return $This->_DetectBondKeys('F', 'I', $BondSymbol); | |
| 7583 } | |
| 7584 | |
| 7585 # Generate 322 keyset key 312 value as 1/0 indicating its presence/absence or | |
| 7586 # count of its presence in a molecule. | |
| 7587 # | |
| 7588 # Key 312 description: F$X | |
| 7589 # | |
| 7590 sub _Generate322KeySetKey312 { | |
| 7591 my($This) = @_; | |
| 7592 my($BondSymbol) = '$'; | |
| 7593 | |
| 7594 return $This->_DetectBondKeys('F', 'Z', $BondSymbol); | |
| 7595 } | |
| 7596 | |
| 7597 # Generate 322 keyset key 313 value as 1/0 indicating its presence/absence or | |
| 7598 # count of its presence in a molecule. | |
| 7599 # | |
| 7600 # Key 313 description: Br$Br | |
| 7601 # | |
| 7602 sub _Generate322KeySetKey313 { | |
| 7603 my($This) = @_; | |
| 7604 my($BondSymbol) = '$'; | |
| 7605 | |
| 7606 return $This->_DetectBondKeys('Br', 'Br', $BondSymbol); | |
| 7607 } | |
| 7608 | |
| 7609 # Generate 322 keyset key 314 value as 1/0 indicating its presence/absence or | |
| 7610 # count of its presence in a molecule. | |
| 7611 # | |
| 7612 # Key 314 description: Br$Si | |
| 7613 # | |
| 7614 sub _Generate322KeySetKey314 { | |
| 7615 my($This) = @_; | |
| 7616 my($BondSymbol) = '$'; | |
| 7617 | |
| 7618 return $This->_DetectBondKeys('Br', 'Si', $BondSymbol); | |
| 7619 } | |
| 7620 | |
| 7621 # Generate 322 keyset key 315 value as 1/0 indicating its presence/absence or | |
| 7622 # count of its presence in a molecule. | |
| 7623 # | |
| 7624 # Key 315 description: Br$I | |
| 7625 # | |
| 7626 sub _Generate322KeySetKey315 { | |
| 7627 my($This) = @_; | |
| 7628 my($BondSymbol) = '$'; | |
| 7629 | |
| 7630 return $This->_DetectBondKeys('Br', 'I', $BondSymbol); | |
| 7631 } | |
| 7632 | |
| 7633 # Generate 322 keyset key 316 value as 1/0 indicating its presence/absence or | |
| 7634 # count of its presence in a molecule. | |
| 7635 # | |
| 7636 # Key 316 description: Br$X | |
| 7637 # | |
| 7638 sub _Generate322KeySetKey316 { | |
| 7639 my($This) = @_; | |
| 7640 my($BondSymbol) = '$'; | |
| 7641 | |
| 7642 return $This->_DetectBondKeys('Br', 'Z', $BondSymbol); | |
| 7643 } | |
| 7644 | |
| 7645 # Generate 322 keyset key 317 value as 1/0 indicating its presence/absence or | |
| 7646 # count of its presence in a molecule. | |
| 7647 # | |
| 7648 # Key 317 description: Si$Si | |
| 7649 # | |
| 7650 sub _Generate322KeySetKey317 { | |
| 7651 my($This) = @_; | |
| 7652 my($BondSymbol) = '$'; | |
| 7653 | |
| 7654 return $This->_DetectBondKeys('Si', 'Si', $BondSymbol); | |
| 7655 } | |
| 7656 | |
| 7657 # Generate 322 keyset key 318 value as 1/0 indicating its presence/absence or | |
| 7658 # count of its presence in a molecule. | |
| 7659 # | |
| 7660 # Key 318 description: Si$I | |
| 7661 # | |
| 7662 sub _Generate322KeySetKey318 { | |
| 7663 my($This) = @_; | |
| 7664 my($BondSymbol) = '$'; | |
| 7665 | |
| 7666 return $This->_DetectBondKeys('Si', 'I', $BondSymbol); | |
| 7667 } | |
| 7668 | |
| 7669 # Generate 322 keyset key 319 value as 1/0 indicating its presence/absence or | |
| 7670 # count of its presence in a molecule. | |
| 7671 # | |
| 7672 # Key 319 description: Si$X | |
| 7673 # | |
| 7674 sub _Generate322KeySetKey319 { | |
| 7675 my($This) = @_; | |
| 7676 my($BondSymbol) = '$'; | |
| 7677 | |
| 7678 return $This->_DetectBondKeys('Si', 'Z', $BondSymbol); | |
| 7679 } | |
| 7680 | |
| 7681 # Generate 322 keyset key 320 value as 1/0 indicating its presence/absence or | |
| 7682 # count of its presence in a molecule. | |
| 7683 # | |
| 7684 # Key 320 description: I$I | |
| 7685 # | |
| 7686 sub _Generate322KeySetKey320 { | |
| 7687 my($This) = @_; | |
| 7688 my($BondSymbol) = '$'; | |
| 7689 | |
| 7690 return $This->_DetectBondKeys('I', 'I', $BondSymbol); | |
| 7691 } | |
| 7692 | |
| 7693 # Generate 322 keyset key 321 value as 1/0 indicating its presence/absence or | |
| 7694 # count of its presence in a molecule. | |
| 7695 # | |
| 7696 # Key 321 description: I$X | |
| 7697 # | |
| 7698 sub _Generate322KeySetKey321 { | |
| 7699 my($This) = @_; | |
| 7700 my($BondSymbol) = '$'; | |
| 7701 | |
| 7702 return $This->_DetectBondKeys('I', 'Z', $BondSymbol); | |
| 7703 } | |
| 7704 | |
| 7705 # Generate 322 keyset key 322 value as 1/0 indicating its presence/absence or | |
| 7706 # count of its presence in a molecule. | |
| 7707 # | |
| 7708 # Key 322 description: X$X | |
| 7709 # | |
| 7710 sub _Generate322KeySetKey322 { | |
| 7711 my($This) = @_; | |
| 7712 my($BondSymbol) = '$'; | |
| 7713 | |
| 7714 return $This->_DetectBondKeys('Z', 'Z', $BondSymbol); | |
| 7715 } | |
| 7716 | |
| 7717 # A : Any valid perodic table elemnet symbol | |
| 7718 sub _IsAtom { | |
| 7719 my($This, $Atom) = @_; | |
| 7720 | |
| 7721 return $Atom->GetAtomicNumber() ? 1 : 0; | |
| 7722 } | |
| 7723 | |
| 7724 # Q : Hetro atoms; any non-C or non-H atom | |
| 7725 sub _IsHeteroAtom { | |
| 7726 my($This, $Atom) = @_; | |
| 7727 | |
| 7728 return ($Atom->GetAtomicNumber() =~ /^(1|6)$/) ? 0 : 1; | |
| 7729 } | |
| 7730 | |
| 7731 # X : Halogens; F, Cl, Br, I | |
| 7732 sub _IsHalogenAtom { | |
| 7733 my($This, $Atom) = @_; | |
| 7734 | |
| 7735 return ($Atom->GetAtomicNumber() =~ /^(9|17|35|53)$/) ? 1 : 0; | |
| 7736 } | |
| 7737 | |
| 7738 # Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I | |
| 7739 sub _IsOtherAtom { | |
| 7740 my($This, $Atom) = @_; | |
| 7741 | |
| 7742 return ($Atom->GetAtomicNumber() =~ /^(1|6|7|8|9|14|15|16|17|35|53)$/) ? 0 : 1; | |
| 7743 } | |
| 7744 | |
| 7745 # Detect atom keys like Cl, Br and so on... | |
| 7746 # | |
| 7747 sub _DetectAtomKeys { | |
| 7748 my($This, $AtomSymbol, $MinKeyCount, $IsInRing, $MinHydrogenCount) = @_; | |
| 7749 my($Atom, $KeyValue); | |
| 7750 | |
| 7751 $KeyValue = 0; | |
| 7752 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 7753 if (!$This->_DoesAtomMatchesSymbol($Atom, $AtomSymbol)) { | |
| 7754 next ATOM; | |
| 7755 } | |
| 7756 if (defined($IsInRing) && $IsInRing && !$Atom->IsInRing()) { | |
| 7757 next ATOM; | |
| 7758 } | |
| 7759 if (defined $MinHydrogenCount) { | |
| 7760 if (!$This->_DoesAtomMinHydrogenCountMatch($Atom, $MinHydrogenCount)) { | |
| 7761 next ATOM; | |
| 7762 } | |
| 7763 } | |
| 7764 $KeyValue++; | |
| 7765 if (defined($MinKeyCount) && $KeyValue < $MinKeyCount) { | |
| 7766 next ATOM; | |
| 7767 } | |
| 7768 if ($This->{KeyBits}) { | |
| 7769 $KeyValue = 1; | |
| 7770 last ATOM; | |
| 7771 } | |
| 7772 } | |
| 7773 return $KeyValue; | |
| 7774 } | |
| 7775 | |
| 7776 # Detect bond keys like S-S, N-O and so on... | |
| 7777 # | |
| 7778 sub _DetectBondKeys { | |
| 7779 my($This, $AtomSymbol1, $AtomSymbol2, $BondSymbol, $MinKeyCount, $Atom1MinHydrogenCount, $Atom2MinHydrogenCount) = @_; | |
| 7780 my($Atom1, $Atom2, $Bond, $KeyValue, $MatchSpecifiedAtomOrder); | |
| 7781 | |
| 7782 $MatchSpecifiedAtomOrder = 0; | |
| 7783 | |
| 7784 $KeyValue = 0; | |
| 7785 BOND: for $Bond (@{$This->{Bonds}}) { | |
| 7786 ($Atom1, $Atom2) = $Bond->GetAtoms(); | |
| 7787 if (!$This->_DoBondAtomsMatchBondSymbols($Atom1, $Atom2, $AtomSymbol1, $AtomSymbol2, $BondSymbol, $MatchSpecifiedAtomOrder, $Atom1MinHydrogenCount, $Atom2MinHydrogenCount)) { | |
| 7788 next BOND; | |
| 7789 } | |
| 7790 $KeyValue++; | |
| 7791 if (defined($MinKeyCount) && $KeyValue < $MinKeyCount) { | |
| 7792 next BOND; | |
| 7793 } | |
| 7794 if ($This->{KeyBits}) { | |
| 7795 $KeyValue = 1; | |
| 7796 last BOND; | |
| 7797 } | |
| 7798 } | |
| 7799 return $KeyValue; | |
| 7800 } | |
| 7801 | |
| 7802 # Detect atom neighborhood keys like ON(C)C, OC(O)O and so on. | |
| 7803 # | |
| 7804 sub _DetectAtomNeighborhoodKeys { | |
| 7805 my($This, $CentralAtomSymbol, $NbrAtomSymbolsRef, $NbrBondSymbolsRef, $MinKeyCount, $CentralAtomMinHydrogenCount, $NbrAtomMinHydrogenCountRef) = @_; | |
| 7806 my($KeyValue, $CentralAtom); | |
| 7807 | |
| 7808 $KeyValue = 0; | |
| 7809 | |
| 7810 CENTRALATOM: for $CentralAtom (@{$This->{Atoms}}) { | |
| 7811 if (!$This->_DoesAtomNeighborhoodMatch($CentralAtom, $CentralAtomSymbol, $NbrAtomSymbolsRef, $NbrBondSymbolsRef, $CentralAtomMinHydrogenCount, $NbrAtomMinHydrogenCountRef)) { | |
| 7812 next CENTRALATOM; | |
| 7813 } | |
| 7814 $KeyValue++; | |
| 7815 if (defined($MinKeyCount) && $KeyValue < $MinKeyCount) { | |
| 7816 next CENTRALATOM; | |
| 7817 } | |
| 7818 if ($This->{KeyBits}) { | |
| 7819 $KeyValue = 1; | |
| 7820 last CENTRALATOM; | |
| 7821 } | |
| 7822 } | |
| 7823 return $KeyValue; | |
| 7824 } | |
| 7825 | |
| 7826 # Detect bond neighborhood keys like A%Anot%A%A and so on. | |
| 7827 # | |
| 7828 sub _DetectBondNeighborhoodKeys { | |
| 7829 my($This, $BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, $NbrAtomSymbolsRef, $NbrBondSymbolsRef, $MinKeyCount, $BondAtomMinHydrogenCountRef, $NbrsMinHydrogenCountRef) = @_; | |
| 7830 my($BondAtomIndex, $BondAtom1, $BondAtom2, $MatchedBondAtom1, $MatchedBondAtom2, $BondAtom, $Bond, $KeyValue, $BondAtomSymbol, $MatchSpecifiedAtomOrder, $BondAtom1MinHydrogenCount, $BondAtom2MinHydrogenCount, $MinHydrogenCount, @NbrsToExcludeFromMatch, @NbrAtomSymbols, @NbrBondSymbols, @NbrMinHydrogenCount, ); | |
| 7831 | |
| 7832 $MatchSpecifiedAtomOrder = 1; | |
| 7833 ($BondAtom1MinHydrogenCount, $BondAtom2MinHydrogenCount) = defined($BondAtomMinHydrogenCountRef) ? ( @{$BondAtomMinHydrogenCountRef} ) : (undef, undef); | |
| 7834 | |
| 7835 $KeyValue = 0; | |
| 7836 BOND: for $Bond (@{$This->{Bonds}}) { | |
| 7837 ($BondAtom1, $BondAtom2) = $Bond->GetAtoms(); | |
| 7838 | |
| 7839 # Match bond first... | |
| 7840 if ($This->_DoBondAtomsMatchBondSymbols($BondAtom1, $BondAtom2, $BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, $MatchSpecifiedAtomOrder, $BondAtom1MinHydrogenCount, $BondAtom2MinHydrogenCount)) { | |
| 7841 ($MatchedBondAtom1, $MatchedBondAtom2) = ($BondAtom1, $BondAtom2); | |
| 7842 } | |
| 7843 elsif ($This->_DoBondAtomsMatchBondSymbols($BondAtom2, $BondAtom1, $BondAtomSymbol1, $BondAtomSymbol2, $BondSymbol, $MatchSpecifiedAtomOrder, $BondAtom1MinHydrogenCount, $BondAtom2MinHydrogenCount)) { | |
| 7844 ($MatchedBondAtom1, $MatchedBondAtom2) = ($BondAtom2, $BondAtom1); | |
| 7845 } | |
| 7846 else { | |
| 7847 next BOND; | |
| 7848 } | |
| 7849 # Match neighbors of bonded atoms... | |
| 7850 for $BondAtomIndex (0 .. 1) { | |
| 7851 $MinHydrogenCount = undef; | |
| 7852 @NbrsToExcludeFromMatch = (); | |
| 7853 | |
| 7854 if ($BondAtomIndex == 0) { | |
| 7855 $BondAtom = $MatchedBondAtom1; | |
| 7856 $BondAtomSymbol = $BondAtomSymbol1; | |
| 7857 push @NbrsToExcludeFromMatch, $MatchedBondAtom2; | |
| 7858 } | |
| 7859 elsif ($BondAtomIndex == 1) { | |
| 7860 $BondAtom = $MatchedBondAtom2; | |
| 7861 $BondAtomSymbol = $BondAtomSymbol2; | |
| 7862 push @NbrsToExcludeFromMatch, $MatchedBondAtom1; | |
| 7863 } | |
| 7864 | |
| 7865 @NbrAtomSymbols = (defined($NbrAtomSymbolsRef) && defined($NbrAtomSymbolsRef->[$BondAtomIndex])) ? @{$NbrAtomSymbolsRef->[$BondAtomIndex]} : (); | |
| 7866 @NbrBondSymbols = (defined($NbrBondSymbolsRef) && defined($NbrBondSymbolsRef->[$BondAtomIndex]) ) ? @{$NbrBondSymbolsRef->[$BondAtomIndex]} : (); | |
| 7867 @NbrMinHydrogenCount = (defined($NbrsMinHydrogenCountRef) && defined($NbrsMinHydrogenCountRef->[$BondAtomIndex]) ) ? @{$NbrsMinHydrogenCountRef->[$BondAtomIndex]} : (); | |
| 7868 if (!$This->_DoesAtomNeighborhoodMatch($BondAtom, $BondAtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinHydrogenCount, \@NbrMinHydrogenCount, \@NbrsToExcludeFromMatch)) { | |
| 7869 next BOND; | |
| 7870 } | |
| 7871 } | |
| 7872 $KeyValue++; | |
| 7873 if (defined($MinKeyCount) && $KeyValue < $MinKeyCount) { | |
| 7874 next BOND; | |
| 7875 } | |
| 7876 if ($This->{KeyBits}) { | |
| 7877 $KeyValue = 1; | |
| 7878 last BOND; | |
| 7879 } | |
| 7880 } | |
| 7881 return $KeyValue; | |
| 7882 } | |
| 7883 | |
| 7884 # Detect extended atom neighborhood keys like QHAQH, QHAAQH, and so on... | |
| 7885 # | |
| 7886 sub _DetectExtendedAtomNeighborhoodKeys { | |
| 7887 my($This, $CentralAtomsSymbolsRef, $CentralAtomsBondSymbolsRef, $CentralAtomsMinHydrogenCountRef, $MinKeyCount, $NbrAtomSymbolsRef, $NbrBondSymbolsRef, $NbrsMinHydrogenCountRef) = @_; | |
| 7888 my($KeyValue, $Molecule, $FirstCentralAtomIndex, $LastCentralAtomIndex, $NumOfCentralAtoms); | |
| 7889 | |
| 7890 $KeyValue = 0; | |
| 7891 | |
| 7892 $Molecule = $This->GetMolecule(); | |
| 7893 $NumOfCentralAtoms = @{$CentralAtomsSymbolsRef}; | |
| 7894 $FirstCentralAtomIndex = 0; | |
| 7895 $LastCentralAtomIndex = $NumOfCentralAtoms - 1; | |
| 7896 | |
| 7897 # Retrieve first central atom information... | |
| 7898 my($FirstCentralAtomSymbol, $FirstCentralAtomMinHydrogenCount); | |
| 7899 $FirstCentralAtomSymbol = $CentralAtomsSymbolsRef->[$FirstCentralAtomIndex]; | |
| 7900 $FirstCentralAtomMinHydrogenCount = defined($CentralAtomsMinHydrogenCountRef) ? $CentralAtomsMinHydrogenCountRef->[$FirstCentralAtomIndex] : undef; | |
| 7901 | |
| 7902 # Retrieve last central atom information... | |
| 7903 my($LastCentralAtomSymbol, $LastCentralAtomMinHydrogenCount); | |
| 7904 $LastCentralAtomSymbol = $CentralAtomsSymbolsRef->[$LastCentralAtomIndex]; | |
| 7905 $LastCentralAtomMinHydrogenCount = defined($CentralAtomsMinHydrogenCountRef) ? $CentralAtomsMinHydrogenCountRef->[$LastCentralAtomIndex] : undef; | |
| 7906 | |
| 7907 my($Atom, $AtomPathRef, $AtomPathsRef, $FirstAtomIndex, $LastAtomIndex, $AtomIndex, $FirstPathAtom, $LastPathAtom, $FirstPathAtomID, $LastPathAtomID, $DetectedPathID, $PathAtom, $NextPathAtom, $PreviousPathAtom, $AtomSymbol, $NextAtomSymbol, $BondSymbol, $MatchSpecifiedAtomOrder, $MinHydrogenCount, @NbrsToExcludeFromMatch, @NbrAtomSymbols, @NbrBondSymbols, @NbrMinHydrogenCount, %AlreadyDetectedPaths); | |
| 7908 | |
| 7909 # Go over all the atoms... | |
| 7910 # | |
| 7911 ATOM: for $Atom (@{$This->{Atoms}}) { | |
| 7912 # Match first central atom... | |
| 7913 if (!$This->_DoesAtomNeighborhoodMatch($Atom, $FirstCentralAtomSymbol, undef, undef, $FirstCentralAtomMinHydrogenCount, undef)) { | |
| 7914 next ATOM; | |
| 7915 } | |
| 7916 # Get atom paths starting from matched central atom with length equal to NumOfCentralAtoms... | |
| 7917 # | |
| 7918 $AtomPathsRef = $Molecule->GetAllAtomPathsStartingAtWithLength($Atom, $NumOfCentralAtoms); | |
| 7919 if (!(defined($AtomPathsRef) && @{$AtomPathsRef})) { | |
| 7920 next ATOM; | |
| 7921 } | |
| 7922 ATOMPATH: for $AtomPathRef (@{$AtomPathsRef}) { | |
| 7923 $FirstAtomIndex = 0; | |
| 7924 $FirstPathAtom = $AtomPathRef->[$FirstAtomIndex]; | |
| 7925 $LastAtomIndex = @{$AtomPathRef} - 1; | |
| 7926 $LastPathAtom = $AtomPathRef->[$LastAtomIndex]; | |
| 7927 | |
| 7928 # Match last central atom to the last atom in path... | |
| 7929 if (!$This->_DoesAtomNeighborhoodMatch($LastPathAtom, $LastCentralAtomSymbol, undef, undef, $LastCentralAtomMinHydrogenCount, undef)) { | |
| 7930 next ATOMPATH; | |
| 7931 } | |
| 7932 | |
| 7933 # Match other path atoms with central atoms.. | |
| 7934 for $AtomIndex ($FirstAtomIndex .. $LastAtomIndex) { | |
| 7935 $PathAtom = $AtomPathRef->[$AtomIndex]; | |
| 7936 $AtomSymbol = $CentralAtomsSymbolsRef->[$AtomIndex]; | |
| 7937 $MinHydrogenCount = defined($CentralAtomsMinHydrogenCountRef) ? $CentralAtomsMinHydrogenCountRef->[$AtomIndex] : undef; | |
| 7938 | |
| 7939 @NbrsToExcludeFromMatch = (); | |
| 7940 if ($AtomIndex == $FirstAtomIndex) { | |
| 7941 $NextPathAtom = $AtomPathRef->[$AtomIndex + 1]; $PreviousPathAtom = undef; | |
| 7942 push @NbrsToExcludeFromMatch, $NextPathAtom; | |
| 7943 } | |
| 7944 elsif ($AtomIndex == $LastAtomIndex) { | |
| 7945 $NextPathAtom = undef; $PreviousPathAtom = $AtomPathRef->[$AtomIndex - 1]; | |
| 7946 push @NbrsToExcludeFromMatch, $PreviousPathAtom; | |
| 7947 } | |
| 7948 else { | |
| 7949 $NextPathAtom = $AtomPathRef->[$AtomIndex + 1]; $PreviousPathAtom = $AtomPathRef->[$AtomIndex - 1]; | |
| 7950 push @NbrsToExcludeFromMatch, ($PreviousPathAtom, $NextPathAtom); | |
| 7951 } | |
| 7952 | |
| 7953 @NbrAtomSymbols = (defined($NbrAtomSymbolsRef) && defined($NbrAtomSymbolsRef->[$AtomIndex])) ? @{$NbrAtomSymbolsRef->[$AtomIndex]} : (); | |
| 7954 @NbrBondSymbols = (defined($NbrBondSymbolsRef) && defined($NbrBondSymbolsRef->[$AtomIndex]) ) ? @{$NbrBondSymbolsRef->[$AtomIndex]} : (); | |
| 7955 @NbrMinHydrogenCount = (defined($NbrsMinHydrogenCountRef) && defined($NbrsMinHydrogenCountRef->[$AtomIndex]) ) ? @{$NbrsMinHydrogenCountRef->[$AtomIndex]} : (); | |
| 7956 | |
| 7957 if (!$This->_DoesAtomNeighborhoodMatch($PathAtom, $AtomSymbol, \@NbrAtomSymbols, \@NbrBondSymbols, $MinHydrogenCount, \@NbrMinHydrogenCount, \@NbrsToExcludeFromMatch)) { | |
| 7958 next ATOMPATH; | |
| 7959 } | |
| 7960 # Match path bond symbols... | |
| 7961 if (defined($CentralAtomsBondSymbolsRef) && ($AtomIndex < $LastAtomIndex)) { | |
| 7962 $NextAtomSymbol = $CentralAtomsSymbolsRef->[$AtomIndex + 1]; | |
| 7963 $BondSymbol = $CentralAtomsBondSymbolsRef->[$AtomIndex]; | |
| 7964 $MatchSpecifiedAtomOrder = 1; | |
| 7965 if (!$This->_DoBondAtomsMatchBondSymbols($PathAtom, $NextPathAtom, $AtomSymbol, $NextAtomSymbol, $BondSymbol, $MatchSpecifiedAtomOrder)) { | |
| 7966 next ATOMPATH; | |
| 7967 } | |
| 7968 } | |
| 7969 } | |
| 7970 # Keep track of the first and last atom ID in the matched path to avoid double counting of paths... | |
| 7971 if (defined($MinKeyCount) || !$This->{KeyBits}) { | |
| 7972 $FirstPathAtomID = $FirstPathAtom->GetID(); $LastPathAtomID = $LastPathAtom->GetID(); | |
| 7973 $DetectedPathID = ($FirstPathAtomID < $LastPathAtomID) ? "${FirstPathAtomID}-${LastPathAtomID}" : "${LastPathAtomID}-${FirstPathAtomID}"; | |
| 7974 if (exists $AlreadyDetectedPaths{$DetectedPathID}) { | |
| 7975 $AlreadyDetectedPaths{$DetectedPathID} += 1; | |
| 7976 next ATOMPATH; | |
| 7977 } | |
| 7978 $AlreadyDetectedPaths{$DetectedPathID} = 1; | |
| 7979 } | |
| 7980 | |
| 7981 $KeyValue++; | |
| 7982 if (defined($MinKeyCount) && $KeyValue < $MinKeyCount) { | |
| 7983 next ATOMPATH; | |
| 7984 } | |
| 7985 if ($This->{KeyBits}) { | |
| 7986 $KeyValue = 1; | |
| 7987 last ATOM; | |
| 7988 } | |
| 7989 } | |
| 7990 } | |
| 7991 return $KeyValue; | |
| 7992 } | |
| 7993 | |
| 7994 # Go over the atoms attached to central atom and match 'em against specified | |
| 7995 # neighborhood atom symbol and bond symbols... | |
| 7996 # | |
| 7997 sub _DoesAtomNeighborhoodMatch { | |
| 7998 my($This, $CentralAtom, $CentralAtomSymbol, $NbrAtomSymbolsRef, $NbrBondSymbolsRef, $CentralAtomMinHydrogenCount, $NbrAtomMinHydrogenCountRef, $NbrsToExcludeRef) = @_; | |
| 7999 | |
| 8000 # Match central atom first... | |
| 8001 if (!$This->_DoesAtomMatchesSymbol($CentralAtom, $CentralAtomSymbol)) { | |
| 8002 return 0; | |
| 8003 } | |
| 8004 if (defined $CentralAtomMinHydrogenCount) { | |
| 8005 if (!$This->_DoesAtomMinHydrogenCountMatch($CentralAtom, $CentralAtomMinHydrogenCount)) { | |
| 8006 return 0; | |
| 8007 } | |
| 8008 } | |
| 8009 if (!defined $NbrAtomSymbolsRef) { | |
| 8010 # No neighbors to match... | |
| 8011 return 1; | |
| 8012 } | |
| 8013 | |
| 8014 # Match neighbors... | |
| 8015 my($NbrAtom, $Index, $NbrAtomSymbol, $NbrBondSymbol, $NbrAtomMinHydrogenCount, $NbrAtomMatchCount, $MinNbrAtomMatchCount, $MatchSpecifiedAtomOrder, @CentralAtomNeighbors, %NbrAtomAlreadyMatchedMap); | |
| 8016 | |
| 8017 $MinNbrAtomMatchCount = @$NbrAtomSymbolsRef; | |
| 8018 if (!$MinNbrAtomMatchCount) { | |
| 8019 # No neighbors to match... | |
| 8020 return 1; | |
| 8021 } | |
| 8022 | |
| 8023 $NbrAtomMatchCount = 0; | |
| 8024 | |
| 8025 %NbrAtomAlreadyMatchedMap = (); | |
| 8026 $MatchSpecifiedAtomOrder = 1; | |
| 8027 | |
| 8028 @CentralAtomNeighbors = (); | |
| 8029 if (defined($NbrsToExcludeRef) && @{$NbrsToExcludeRef}) { | |
| 8030 push @CentralAtomNeighbors, $CentralAtom->GetNeighbors(@{$NbrsToExcludeRef}); | |
| 8031 } | |
| 8032 else { | |
| 8033 push @CentralAtomNeighbors, $CentralAtom->GetNeighbors(); | |
| 8034 } | |
| 8035 | |
| 8036 NBRATOM: for $NbrAtom (@CentralAtomNeighbors) { | |
| 8037 NBRATOMSYMBOL: for $Index (0 .. ($MinNbrAtomMatchCount - 1)) { | |
| 8038 if (exists $NbrAtomAlreadyMatchedMap{$Index}) { | |
| 8039 next NBRATOMSYMBOL; | |
| 8040 } | |
| 8041 $NbrAtomSymbol = $NbrAtomSymbolsRef->[$Index]; | |
| 8042 $NbrBondSymbol = $NbrBondSymbolsRef->[$Index]; | |
| 8043 if (!$This->_DoBondAtomsMatchBondSymbols($CentralAtom, $NbrAtom, $CentralAtomSymbol, $NbrAtomSymbol, $NbrBondSymbol, $MatchSpecifiedAtomOrder)) { | |
| 8044 next NBRATOMSYMBOL; | |
| 8045 } | |
| 8046 | |
| 8047 if (defined($NbrAtomMinHydrogenCountRef) && $NbrAtomMinHydrogenCountRef->[$Index]) { | |
| 8048 $NbrAtomMinHydrogenCount = $NbrAtomMinHydrogenCountRef->[$Index]; | |
| 8049 if (!$This->_DoesAtomMinHydrogenCountMatch($NbrAtom, $NbrAtomMinHydrogenCount)) { | |
| 8050 next NBRATOMSYMBOL; | |
| 8051 } | |
| 8052 } | |
| 8053 $NbrAtomAlreadyMatchedMap{$Index} = $Index; | |
| 8054 $NbrAtomMatchCount++; | |
| 8055 | |
| 8056 if ($NbrAtomMatchCount == $MinNbrAtomMatchCount) { | |
| 8057 last NBRATOM; | |
| 8058 } | |
| 8059 next NBRATOM; | |
| 8060 } | |
| 8061 } | |
| 8062 | |
| 8063 return ($NbrAtomMatchCount == $MinNbrAtomMatchCount) ? 1 : 0; | |
| 8064 } | |
| 8065 | |
| 8066 # Checks whether bond atoms match bond symbols... | |
| 8067 # | |
| 8068 sub _DoBondAtomsMatchBondSymbols { | |
| 8069 my($This, $Atom1, $Atom2, $AtomSymbol1, $AtomSymbol2, $BondSymbol, $MatchSpecifiedAtomOrder, $Atom1MinHydrogenCount, $Atom2MinHydrogenCount) = @_; | |
| 8070 my($Status, $ReverseMinHydrogenCountMatch); | |
| 8071 | |
| 8072 $ReverseMinHydrogenCountMatch = 0; | |
| 8073 | |
| 8074 if (defined($MatchSpecifiedAtomOrder) && $MatchSpecifiedAtomOrder) { | |
| 8075 if (!($This->_DoesAtomMatchesSymbol($Atom1, $AtomSymbol1) && $This->_DoesAtomMatchesSymbol($Atom2, $AtomSymbol2))) { | |
| 8076 return 0; | |
| 8077 } | |
| 8078 } | |
| 8079 else { | |
| 8080 if ($This->_DoesAtomMatchesSymbol($Atom1, $AtomSymbol1) && $This->_DoesAtomMatchesSymbol($Atom2, $AtomSymbol2)) { | |
| 8081 $ReverseMinHydrogenCountMatch = 0; | |
| 8082 } | |
| 8083 elsif ($This->_DoesAtomMatchesSymbol($Atom1, $AtomSymbol2) && $This->_DoesAtomMatchesSymbol($Atom2, $AtomSymbol1)) { | |
| 8084 $ReverseMinHydrogenCountMatch = 1; | |
| 8085 } | |
| 8086 else { | |
| 8087 return 0; | |
| 8088 } | |
| 8089 } | |
| 8090 | |
| 8091 # Match any hydrogen count... | |
| 8092 if (defined($Atom1MinHydrogenCount) || defined($Atom2MinHydrogenCount)) { | |
| 8093 my($MinHydrogenCountMatchAtom1, $MinHydrogenCountMatchAtom2); | |
| 8094 | |
| 8095 ($MinHydrogenCountMatchAtom1, $MinHydrogenCountMatchAtom2) = $ReverseMinHydrogenCountMatch ? ($Atom2, $Atom1) : ($Atom1, $Atom2); | |
| 8096 if (defined $Atom1MinHydrogenCount ) { | |
| 8097 if (!$This->_DoesAtomMinHydrogenCountMatch($MinHydrogenCountMatchAtom1, $Atom1MinHydrogenCount)) { | |
| 8098 return 0; | |
| 8099 } | |
| 8100 } | |
| 8101 if (defined $Atom2MinHydrogenCount ) { | |
| 8102 if (!$This->_DoesAtomMinHydrogenCountMatch($MinHydrogenCountMatchAtom2, $Atom2MinHydrogenCount)) { | |
| 8103 return 0; | |
| 8104 } | |
| 8105 } | |
| 8106 } | |
| 8107 | |
| 8108 if (defined($BondSymbol) && $BondSymbol) { | |
| 8109 my($Bond); | |
| 8110 $Bond = $Atom1->GetBondToAtom($Atom2); | |
| 8111 if (!$This->_DoesBondMatchesSymbol($Bond, $BondSymbol)) { | |
| 8112 return 0; | |
| 8113 } | |
| 8114 } | |
| 8115 return 1; | |
| 8116 } | |
| 8117 | |
| 8118 # Match both implicit and explicit hydrogens on central atom... | |
| 8119 sub _DoesAtomMinHydrogenCountMatch { | |
| 8120 my($This, $Atom, $MinHydrogenCount) = @_; | |
| 8121 | |
| 8122 if (!(defined($MinHydrogenCount) && $MinHydrogenCount)) { | |
| 8123 return 0; | |
| 8124 } | |
| 8125 return ($Atom->GetNumOfHydrogens() < $MinHydrogenCount) ? 0 : 1; | |
| 8126 } | |
| 8127 | |
| 8128 # Checks whether atom matches supported symbol... | |
| 8129 # | |
| 8130 sub _DoesAtomMatchesSymbol { | |
| 8131 my($This, $Atom, $Symbol) = @_; | |
| 8132 my($Status); | |
| 8133 | |
| 8134 $Status = 0; | |
| 8135 SYMBOL: { | |
| 8136 if ($Symbol =~ /^Q$/i) { $Status = $This->_IsHeteroAtom($Atom) ? 1 : 0; last SYMBOL; } | |
| 8137 if ($Symbol =~ /^X$/i) { $Status = $This->_IsHalogenAtom($Atom) ? 1 : 0; last SYMBOL; } | |
| 8138 if ($Symbol =~ /^Z$/i) { $Status = $This->_IsOtherAtom($Atom) ? 1 : 0; last SYMBOL; } | |
| 8139 if ($Symbol =~ /^A$/i) { $Status = $This->_IsAtom($Atom) ? 1 : 0; last SYMBOL; } | |
| 8140 $Status = ($Atom->GetAtomSymbol() =~ /^$Symbol$/i) ? 1 : 0; | |
| 8141 } | |
| 8142 return $Status; | |
| 8143 } | |
| 8144 | |
| 8145 # Checks whether bond matches supported symbol... | |
| 8146 # | |
| 8147 sub _DoesBondMatchesSymbol { | |
| 8148 my($This, $Bond, $Symbol) = @_; | |
| 8149 my($Status, $BondOrder); | |
| 8150 | |
| 8151 $Status = 0; | |
| 8152 SYMBOL: { | |
| 8153 if ($Symbol =~ /^(1|-)$/i) { $Status = $Bond->IsSingle() ? 1 : 0; last SYMBOL; } | |
| 8154 if ($Symbol =~ /^(2|=)$/i) { $Status = $Bond->IsDouble() ? 1 : 0; last SYMBOL; } | |
| 8155 if ($Symbol =~ /^(3|#|T)$/i) { $Status = $Bond->IsTriple() ? 1 : 0; last SYMBOL; } | |
| 8156 if ($Symbol =~ /^(1.5|%)$/i) { $Status = $Bond->IsAromatic() ? 1 : 0; last SYMBOL; } | |
| 8157 | |
| 8158 if ($Symbol =~ /^\~$/i) { $Status = ($Bond->IsSingle() || $Bond->IsDouble()) ? 1 : 0; last SYMBOL; } | |
| 8159 | |
| 8160 if ($Symbol =~ /^\$$/i) { $Status = $Bond->IsInRing() ? 1 : 0; last SYMBOL; } | |
| 8161 if ($Symbol =~ /^\!$/i) { $Status = $Bond->IsInRing() ? 0 : 1; last SYMBOL; } | |
| 8162 | |
| 8163 if ($Symbol =~ /^(\$-)$/i) { $Status = ($Bond->IsInRing() && $Bond->IsSingle()) ? 1 : 0; last SYMBOL; } | |
| 8164 if ($Symbol =~ /^(\$=)$/i) { $Status = ($Bond->IsInRing() && $Bond->IsDouble()) ? 1 : 0; last SYMBOL; } | |
| 8165 if ($Symbol =~ /^(\$#|\$T)$/i) { $Status = ($Bond->IsInRing() && $Bond->IsTriple()) ? 1 : 0; last SYMBOL; } | |
| 8166 | |
| 8167 if ($Symbol =~ /^(not%)$/i) { $Status = $Bond->IsAromatic() ? 0 : 1; last SYMBOL; } | |
| 8168 if ($Symbol =~ /^(not%not-)$/i) { $Status = $Bond->IsAromatic() ? 0 : ($Bond->IsSingle() ? 0 : 1); last SYMBOL; } | |
| 8169 if ($Symbol =~ /^(not%not=)$/i) { $Status = $Bond->IsAromatic() ? 0 : ($Bond->IsDouble() ? 0 : 1); last SYMBOL; } | |
| 8170 | |
| 8171 $Status = 0; | |
| 8172 } | |
| 8173 return $Status; | |
| 8174 } | |
| 8175 | |
| 8176 # Cache appropriate molecule data... | |
| 8177 # | |
| 8178 sub _SetupMoleculeDataCache { | |
| 8179 my($This) = @_; | |
| 8180 | |
| 8181 @{$This->{Atoms}} = $This->GetMolecule()->GetAtoms(); | |
| 8182 @{$This->{Bonds}} = $This->GetMolecule()->GetBonds(); | |
| 8183 | |
| 8184 return $This; | |
| 8185 } | |
| 8186 | |
| 8187 # Clear cached molecule data... | |
| 8188 # | |
| 8189 sub _ClearMoleculeDataCache { | |
| 8190 my($This) = @_; | |
| 8191 | |
| 8192 @{$This->{Atoms}} = (); | |
| 8193 @{$This->{Bonds}} = (); | |
| 8194 | |
| 8195 return $This; | |
| 8196 } | |
| 8197 | |
| 8198 # Return a string containg data for MACCSKeys object... | |
| 8199 sub StringifyMACCSKeys { | |
| 8200 my($This) = @_; | |
| 8201 my($MACCSKeysString); | |
| 8202 | |
| 8203 # Type of Keys... | |
| 8204 $MACCSKeysString = "Type: $This->{Type}; Size: $This->{Size}"; | |
| 8205 | |
| 8206 if ($This->{Type} =~ /^MACCSKeyBits$/i) { | |
| 8207 $MACCSKeysString .= "; FingerprintsBitVector: < $This->{FingerprintsBitVector} >"; | |
| 8208 } | |
| 8209 elsif ($This->{Type} =~ /^MACCSKeyCount$/i) { | |
| 8210 $MACCSKeysString .= "; FingerprintsVector: < $This->{FingerprintsVector} >"; | |
| 8211 } | |
| 8212 | |
| 8213 return $MACCSKeysString; | |
| 8214 } | |
| 8215 | |
| 8216 1; | |
| 8217 | |
| 8218 __END__ | |
| 8219 | |
| 8220 =head1 NAME | |
| 8221 | |
| 8222 MACCSKeys | |
| 8223 | |
| 8224 =head1 SYNOPSIS | |
| 8225 | |
| 8226 use Fingerprints::MACCSKeys; | |
| 8227 | |
| 8228 use Fingerprints::MACCSKeys qw(:all); | |
| 8229 | |
| 8230 =head1 DESCRIPTION | |
| 8231 | |
| 8232 B<MACCSKeys> [ Ref 45-47 ] class provides the following methods: | |
| 8233 | |
| 8234 new, GenerateFingerprints, GenerateMACCSKeys, GetDescription, SetSize, SetType, | |
| 8235 StringifyMACCSKeys | |
| 8236 | |
| 8237 B<MACCSKeys> is derived from B<Fingerprints> class which in turn is derived from | |
| 8238 B<ObjectProperty> base class that provides methods not explicitly defined in B<MACCSKeys>, | |
| 8239 B<Fingerprints> or B<ObjectProperty> classes using Perl's AUTOLOAD functionality. These | |
| 8240 methods are generated on-the-fly for a specified object property: | |
| 8241 | |
| 8242 Set<PropertyName>(<PropertyValue>); | |
| 8243 $PropertyValue = Get<PropertyName>(); | |
| 8244 Delete<PropertyName>(); | |
| 8245 | |
| 8246 For each MACCS (Molecular ACCess System) keys definition, atoms are processed to | |
| 8247 determine their membership to the key and the appropriate molecular fingerprints strings | |
| 8248 are generated. An atom can belong to multiple MACCS keys. | |
| 8249 | |
| 8250 For I<MACCSKeyBits> value of B<Type> option, a fingerprint bit-vector string containing | |
| 8251 zeros and ones is generated and for I<MACCSKeyCount> value, a fingerprint vector string | |
| 8252 corresponding to number of MACCS keys [ Ref 45-47 ] is generated. | |
| 8253 | |
| 8254 I<MACCSKeyBits or MACCSKeyCount> values for B<Type> along with two possible | |
| 8255 I<166 | 322> values of B<Size> supports generation of four different types of MACCS | |
| 8256 keys fingerprint: I<MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount>. | |
| 8257 | |
| 8258 The current release of MayaChemTools generates the following types of MACCS keys | |
| 8259 fingerprints bit-vector and vector strings: | |
| 8260 | |
| 8261 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000 | |
| 8262 0000000000000000000000000000000001001000010010000000010010000000011100 | |
| 8263 0100101010111100011011000100110110000011011110100110111111111111011111 | |
| 8264 11111111111110111000 | |
| 8265 | |
| 8266 FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000 | |
| 8267 000000021210210e845f8d8c60b79dffbffffd1 | |
| 8268 | |
| 8269 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011 | |
| 8270 1110011111100101111111000111101100110000000000000011100010000000000000 | |
| 8271 0000000000000000000000000000000000000000000000101000000000000000000000 | |
| 8272 0000000000000000000000000000000000000000000000000000000000000000000000 | |
| 8273 0000000000000000000000000000000000000011000000000000000000000000000000 | |
| 8274 0000000000000000000000000000000000000000 | |
| 8275 | |
| 8276 FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7 | |
| 8277 e7af3edc000c1100000000000000500000000000000000000000000000000300000000 | |
| 8278 000000000 | |
| 8279 | |
| 8280 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri | |
| 8281 ng;0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8282 0 0 0 0 0 0 0 1 0 0 3 0 0 0 0 4 0 0 2 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 | |
| 8283 0 0 0 0 1 1 8 0 0 0 1 0 0 1 0 1 0 1 0 3 1 3 1 0 0 0 1 2 0 11 1 0 0 0 | |
| 8284 5 0 0 1 2 0 1 1 0 0 0 0 0 1 1 0 1 1 1 1 0 4 0 0 1 1 0 4 6 1 1 1 2 1 1 | |
| 8285 3 5 2 2 0 5 3 5 1 1 2 5 1 2 1 2 4 8 3 5 5 2 2 0 3 5 4 1 | |
| 8286 | |
| 8287 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri | |
| 8288 ng;14 8 2 0 2 0 4 4 2 1 4 0 0 2 5 10 5 2 1 0 0 2 0 5 13 3 28 5 5 3 0 0 | |
| 8289 0 4 2 1 1 0 1 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 5 3 0 0 0 1 0 | |
| 8290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 0 2 0 0 0 0 0 0 0 0 0 | |
| 8292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ... | |
| 8293 | |
| 8294 =head2 METHODS | |
| 8295 | |
| 8296 =over 4 | |
| 8297 | |
| 8298 =item B<new> | |
| 8299 | |
| 8300 $NewMACCSKeys = new MACCSKeys(%NamesAndValues); | |
| 8301 | |
| 8302 Using specified I<MACCSKeys> property names and values hash, B<new> method creates a new object | |
| 8303 and returns a reference to newly created B<PathLengthFingerprints> object. By default, the | |
| 8304 following properties are initialized: | |
| 8305 | |
| 8306 Molecule = ''; | |
| 8307 Type = '' | |
| 8308 Size = '' | |
| 8309 | |
| 8310 Examples: | |
| 8311 | |
| 8312 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, | |
| 8313 'Type' => 'MACCSKeyBits', | |
| 8314 'Size' => 166); | |
| 8315 | |
| 8316 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, | |
| 8317 'Type' => 'MACCSKeyCount', | |
| 8318 'Size' => 166); | |
| 8319 | |
| 8320 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, | |
| 8321 'Type' => 'MACCSKeyBit', | |
| 8322 'Size' => 322); | |
| 8323 | |
| 8324 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, | |
| 8325 'Type' => 'MACCSKeyCount', | |
| 8326 'Size' => 322); | |
| 8327 | |
| 8328 $MACCSKeys->GenerateMACCSKeys(); | |
| 8329 print "$MACCSKeys\n"; | |
| 8330 | |
| 8331 =item B<GetDescription> | |
| 8332 | |
| 8333 $Description = $MACCSKeys->GetDescription(); | |
| 8334 | |
| 8335 Returns a string containing description of MACCS keys fingerprints. | |
| 8336 | |
| 8337 =item B<GenerateMACCSKeys or GenerateFingerprints> | |
| 8338 | |
| 8339 $MACCSKeys = $MACCSKeys->GenerateMACCSKeys(); | |
| 8340 | |
| 8341 Generates MACCS keys fingerprints and returns I<MACCSKeys>. | |
| 8342 | |
| 8343 For I<MACCSKeyBits> value of B<Type>, a fingerprint bit-vector string containing | |
| 8344 zeros and ones is generated and for I<MACCSKeyCount> value, a fingerprint vector string | |
| 8345 corresponding to number of MACCS keys is generated. | |
| 8346 | |
| 8347 I<MACCSKeyBits or MACCSKeyCount> values for B<Type> option along with two possible | |
| 8348 I<166 | 322> values of B<Size> supports generation of four different types of MACCS | |
| 8349 keys fingerprint: I<MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount>. | |
| 8350 | |
| 8351 Definition of MACCS keys uses the following atom and bond symbols to define atom and | |
| 8352 bond environments: | |
| 8353 | |
| 8354 Atom symbols for 166 keys [ Ref 47 ]: | |
| 8355 | |
| 8356 A : Any valid periodic table element symbol | |
| 8357 Q : Hetro atoms; any non-C or non-H atom | |
| 8358 X : Halogens; F, Cl, Br, I | |
| 8359 Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I | |
| 8360 | |
| 8361 Atom symbols for 322 keys [ Ref 46 ]: | |
| 8362 | |
| 8363 A : Any valid periodic table element symbol | |
| 8364 Q : Hetro atoms; any non-C or non-H atom | |
| 8365 X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I | |
| 8366 Z is neither defined nor used | |
| 8367 | |
| 8368 Bond types: | |
| 8369 | |
| 8370 - : Single | |
| 8371 = : Double | |
| 8372 T : Triple | |
| 8373 # : Triple | |
| 8374 ~ : Single or double query bond | |
| 8375 % : An aromatic query bond | |
| 8376 | |
| 8377 None : Any bond type; no explicit bond specified | |
| 8378 | |
| 8379 $ : Ring bond; $ before a bond type specifies ring bond | |
| 8380 ! : Chain or non-ring bond; ! before a bond type specifies chain bond | |
| 8381 | |
| 8382 @ : A ring linkage and the number following it specifies the | |
| 8383 atoms position in the line, thus @1 means linked back to the first | |
| 8384 atom in the list. | |
| 8385 | |
| 8386 Aromatic: Kekule or Arom5 | |
| 8387 | |
| 8388 Kekule: Bonds in 6-membered rings with alternate single/double bonds | |
| 8389 or perimeter bonds | |
| 8390 Arom5: Bonds in 5-membered rings with two double bonds and a hetro | |
| 8391 atom at the apex of the ring. | |
| 8392 | |
| 8393 MACCS 166 keys [ Ref 45-47 ] are defined as follows: | |
| 8394 | |
| 8395 Key Description | |
| 8396 | |
| 8397 1 ISOTOPE | |
| 8398 2 103 < ATOMIC NO. < 256 | |
| 8399 3 GROUP IVA,VA,VIA PERIODS 4-6 (Ge...) | |
| 8400 4 ACTINIDE | |
| 8401 5 GROUP IIIB,IVB (Sc...) | |
| 8402 6 LANTHANIDE | |
| 8403 7 GROUP VB,VIB,VIIB (V...) | |
| 8404 8 QAAA@1 | |
| 8405 9 GROUP VIII (Fe...) | |
| 8406 10 GROUP IIA (ALKALINE EARTH) | |
| 8407 11 4M RING | |
| 8408 12 GROUP IB,IIB (Cu...) | |
| 8409 13 ON(C)C | |
| 8410 14 S-S | |
| 8411 15 OC(O)O | |
| 8412 16 QAA@1 | |
| 8413 17 CTC | |
| 8414 18 GROUP IIIA (B...) | |
| 8415 19 7M RING | |
| 8416 20 SI | |
| 8417 21 C=C(Q)Q | |
| 8418 22 3M RING | |
| 8419 23 NC(O)O | |
| 8420 24 N-O | |
| 8421 25 NC(N)N | |
| 8422 26 C$=C($A)$A | |
| 8423 27 I | |
| 8424 28 QCH2Q | |
| 8425 29 P | |
| 8426 30 CQ(C)(C)A | |
| 8427 31 QX | |
| 8428 32 CSN | |
| 8429 33 NS | |
| 8430 34 CH2=A | |
| 8431 35 GROUP IA (ALKALI METAL) | |
| 8432 36 S HETEROCYCLE | |
| 8433 37 NC(O)N | |
| 8434 38 NC(C)N | |
| 8435 39 OS(O)O | |
| 8436 40 S-O | |
| 8437 41 CTN | |
| 8438 42 F | |
| 8439 43 QHAQH | |
| 8440 44 OTHER | |
| 8441 45 C=CN | |
| 8442 46 BR | |
| 8443 47 SAN | |
| 8444 48 OQ(O)O | |
| 8445 49 CHARGE | |
| 8446 50 C=C(C)C | |
| 8447 51 CSO | |
| 8448 52 NN | |
| 8449 53 QHAAAQH | |
| 8450 54 QHAAQH | |
| 8451 55 OSO | |
| 8452 56 ON(O)C | |
| 8453 57 O HETEROCYCLE | |
| 8454 58 QSQ | |
| 8455 59 Snot%A%A | |
| 8456 60 S=O | |
| 8457 61 AS(A)A | |
| 8458 62 A$A!A$A | |
| 8459 63 N=O | |
| 8460 64 A$A!S | |
| 8461 65 C%N | |
| 8462 66 CC(C)(C)A | |
| 8463 67 QS | |
| 8464 68 QHQH (&...) | |
| 8465 69 QQH | |
| 8466 70 QNQ | |
| 8467 71 NO | |
| 8468 72 OAAO | |
| 8469 73 S=A | |
| 8470 74 CH3ACH3 | |
| 8471 75 A!N$A | |
| 8472 76 C=C(A)A | |
| 8473 77 NAN | |
| 8474 78 C=N | |
| 8475 79 NAAN | |
| 8476 80 NAAAN | |
| 8477 81 SA(A)A | |
| 8478 82 ACH2QH | |
| 8479 83 QAAAA@1 | |
| 8480 84 NH2 | |
| 8481 85 CN(C)C | |
| 8482 86 CH2QCH2 | |
| 8483 87 X!A$A | |
| 8484 88 S | |
| 8485 89 OAAAO | |
| 8486 90 QHAACH2A | |
| 8487 91 QHAAACH2A | |
| 8488 92 OC(N)C | |
| 8489 93 QCH3 | |
| 8490 94 QN | |
| 8491 95 NAAO | |
| 8492 96 5M RING | |
| 8493 97 NAAAO | |
| 8494 98 QAAAAA@1 | |
| 8495 99 C=C | |
| 8496 100 ACH2N | |
| 8497 101 8M RING | |
| 8498 102 QO | |
| 8499 103 CL | |
| 8500 104 QHACH2A | |
| 8501 105 A$A($A)$A | |
| 8502 106 QA(Q)Q | |
| 8503 107 XA(A)A | |
| 8504 108 CH3AAACH2A | |
| 8505 109 ACH2O | |
| 8506 110 NCO | |
| 8507 111 NACH2A | |
| 8508 112 AA(A)(A)A | |
| 8509 113 Onot%A%A | |
| 8510 114 CH3CH2A | |
| 8511 115 CH3ACH2A | |
| 8512 116 CH3AACH2A | |
| 8513 117 NAO | |
| 8514 118 ACH2CH2A > 1 | |
| 8515 119 N=A | |
| 8516 120 HETEROCYCLIC ATOM > 1 (&...) | |
| 8517 121 N HETEROCYCLE | |
| 8518 122 AN(A)A | |
| 8519 123 OCO | |
| 8520 124 QQ | |
| 8521 125 AROMATIC RING > 1 | |
| 8522 126 A!O!A | |
| 8523 127 A$A!O > 1 (&...) | |
| 8524 128 ACH2AAACH2A | |
| 8525 129 ACH2AACH2A | |
| 8526 130 QQ > 1 (&...) | |
| 8527 131 QH > 1 | |
| 8528 132 OACH2A | |
| 8529 133 A$A!N | |
| 8530 134 X (HALOGEN) | |
| 8531 135 Nnot%A%A | |
| 8532 136 O=A > 1 | |
| 8533 137 HETEROCYCLE | |
| 8534 138 QCH2A > 1 (&...) | |
| 8535 139 OH | |
| 8536 140 O > 3 (&...) | |
| 8537 141 CH3 > 2 (&...) | |
| 8538 142 N > 1 | |
| 8539 143 A$A!O | |
| 8540 144 Anot%A%Anot%A | |
| 8541 145 6M RING > 1 | |
| 8542 146 O > 2 | |
| 8543 147 ACH2CH2A | |
| 8544 148 AQ(A)A | |
| 8545 149 CH3 > 1 | |
| 8546 150 A!A$A!A | |
| 8547 151 NH | |
| 8548 152 OC(C)C | |
| 8549 153 QCH2A | |
| 8550 154 C=O | |
| 8551 155 A!CH2!A | |
| 8552 156 NA(A)A | |
| 8553 157 C-O | |
| 8554 158 C-N | |
| 8555 159 O > 1 | |
| 8556 160 CH3 | |
| 8557 161 N | |
| 8558 162 AROMATIC | |
| 8559 163 6M RING | |
| 8560 164 O | |
| 8561 165 RING | |
| 8562 166 FRAGMENTS | |
| 8563 | |
| 8564 MACCS 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ] include: | |
| 8565 | |
| 8566 o 26 atom properties of type P, as listed in Table 1 | |
| 8567 o 32 one-atom environments, as listed in Table 3 | |
| 8568 o 264 atom-bond-atom combinations listed in Table 4 | |
| 8569 | |
| 8570 Total number of keys in three tables is : 322 | |
| 8571 | |
| 8572 Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In | |
| 8573 order to keep the definition of 322 keys consistent with the published definitions, the symbol X is | |
| 8574 used to imply "others" atoms, but it's internally mapped to symbol X as defined for 166 keys | |
| 8575 during the generation of key values. | |
| 8576 | |
| 8577 Atom properties-based keys (26): | |
| 8578 | |
| 8579 Key Description | |
| 8580 1 A(AAA) or AA(A)A - atom with at least three neighbors | |
| 8581 2 Q - heteroatom | |
| 8582 3 Anot%not-A - atom involved in one or more multiple bonds, not aromatic | |
| 8583 4 A(AAAA) or AA(A)(A)A - atom with at least four neighbors | |
| 8584 5 A(QQ) or QA(Q) - atom with at least two heteroatom neighbors | |
| 8585 6 A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors | |
| 8586 7 QH - heteroatom with at least one hydrogen attached | |
| 8587 8 CH2(AA) or ACH2A - carbon with at least two single bonds and at least | |
| 8588 two hydrogens attached | |
| 8589 9 CH3(A) or ACH3 - carbon with at least one single bond and at least three | |
| 8590 hydrogens attached | |
| 8591 10 Halogen | |
| 8592 11 A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds | |
| 8593 12 AAAAAA@1 > 2 - atom is in at least two different six-membered rings | |
| 8594 13 A($A$A$A) or A$A($A)$A - atom has more than two ring bonds | |
| 8595 14 A$A!A$A - atom is at a ring/chain boundary. When a comparison is done | |
| 8596 with another atom the path passes through the chain bond. | |
| 8597 15 Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. When a | |
| 8598 comparison is done with another atom the path | |
| 8599 passes through the aromatic bond. | |
| 8600 16 A!A!A - atom with more than one chain bond | |
| 8601 17 A!A$A!A - atom is at a ring/chain boundary. When a comparison is done | |
| 8602 with another atom the path passes through the ring bond. | |
| 8603 18 A%Anot%A%A - atom is at an aromatic/nonaromatic boundary. When a | |
| 8604 comparison is done with another atom the | |
| 8605 path passes through the nonaromatic bond. | |
| 8606 19 HETEROCYCLE - atom is a heteroatom in a ring. | |
| 8607 20 rare properties: atom with five or more neighbors, atom in | |
| 8608 four or more rings, or atom types other than | |
| 8609 H, C, N, O, S, F, Cl, Br, or I | |
| 8610 21 rare properties: atom has a charge, is an isotope, has two or | |
| 8611 more multiple bonds, or has a triple bond. | |
| 8612 22 N - nitrogen | |
| 8613 23 S - sulfur | |
| 8614 24 O - oxygen | |
| 8615 25 A(AA)A(A)A(AA) - atom has two neighbors, each with three or | |
| 8616 more neighbors (including the central atom). | |
| 8617 26 CHACH2 - atom has two hydrocarbon (CH2) neighbors | |
| 8618 | |
| 8619 Atomic environments properties-based keys (32): | |
| 8620 | |
| 8621 Key Description | |
| 8622 27 C(CC) | |
| 8623 28 C(CCC) | |
| 8624 29 C(CN) | |
| 8625 30 C(CCN) | |
| 8626 31 C(NN) | |
| 8627 32 C(NNC) | |
| 8628 33 C(NNN) | |
| 8629 34 C(CO) | |
| 8630 35 C(CCO) | |
| 8631 36 C(NO) | |
| 8632 37 C(NCO) | |
| 8633 38 C(NNO) | |
| 8634 39 C(OO) | |
| 8635 40 C(COO) | |
| 8636 41 C(NOO) | |
| 8637 42 C(OOO) | |
| 8638 43 Q(CC) | |
| 8639 44 Q(CCC) | |
| 8640 45 Q(CN) | |
| 8641 46 Q(CCN) | |
| 8642 47 Q(NN) | |
| 8643 48 Q(CNN) | |
| 8644 49 Q(NNN) | |
| 8645 50 Q(CO) | |
| 8646 51 Q(CCO) | |
| 8647 52 Q(NO) | |
| 8648 53 Q(CNO) | |
| 8649 54 Q(NNO) | |
| 8650 55 Q(OO) | |
| 8651 56 Q(COO) | |
| 8652 57 Q(NOO) | |
| 8653 58 Q(OOO) | |
| 8654 | |
| 8655 Note: The first symbol is the central atom, with atoms bonded to the central atom listed in | |
| 8656 parentheses. Q is any non-C, non-H atom. If only two atoms are in parentheses, there is | |
| 8657 no implication concerning the other atoms bonded to the central atom. | |
| 8658 | |
| 8659 Atom-Bond-Atom properties-based keys: (264) | |
| 8660 | |
| 8661 Key Description | |
| 8662 59 C-C | |
| 8663 60 C-N | |
| 8664 61 C-O | |
| 8665 62 C-S | |
| 8666 63 C-Cl | |
| 8667 64 C-P | |
| 8668 65 C-F | |
| 8669 66 C-Br | |
| 8670 67 C-Si | |
| 8671 68 C-I | |
| 8672 69 C-X | |
| 8673 70 N-N | |
| 8674 71 N-O | |
| 8675 72 N-S | |
| 8676 73 N-Cl | |
| 8677 74 N-P | |
| 8678 75 N-F | |
| 8679 76 N-Br | |
| 8680 77 N-Si | |
| 8681 78 N-I | |
| 8682 79 N-X | |
| 8683 80 O-O | |
| 8684 81 O-S | |
| 8685 82 O-Cl | |
| 8686 83 O-P | |
| 8687 84 O-F | |
| 8688 85 O-Br | |
| 8689 86 O-Si | |
| 8690 87 O-I | |
| 8691 88 O-X | |
| 8692 89 S-S | |
| 8693 90 S-Cl | |
| 8694 91 S-P | |
| 8695 92 S-F | |
| 8696 93 S-Br | |
| 8697 94 S-Si | |
| 8698 95 S-I | |
| 8699 96 S-X | |
| 8700 97 Cl-Cl | |
| 8701 98 Cl-P | |
| 8702 99 Cl-F | |
| 8703 100 Cl-Br | |
| 8704 101 Cl-Si | |
| 8705 102 Cl-I | |
| 8706 103 Cl-X | |
| 8707 104 P-P | |
| 8708 105 P-F | |
| 8709 106 P-Br | |
| 8710 107 P-Si | |
| 8711 108 P-I | |
| 8712 109 P-X | |
| 8713 110 F-F | |
| 8714 111 F-Br | |
| 8715 112 F-Si | |
| 8716 113 F-I | |
| 8717 114 F-X | |
| 8718 115 Br-Br | |
| 8719 116 Br-Si | |
| 8720 117 Br-I | |
| 8721 118 Br-X | |
| 8722 119 Si-Si | |
| 8723 120 Si-I | |
| 8724 121 Si-X | |
| 8725 122 I-I | |
| 8726 123 I-X | |
| 8727 124 X-X | |
| 8728 125 C=C | |
| 8729 126 C=N | |
| 8730 127 C=O | |
| 8731 128 C=S | |
| 8732 129 C=Cl | |
| 8733 130 C=P | |
| 8734 131 C=F | |
| 8735 132 C=Br | |
| 8736 133 C=Si | |
| 8737 134 C=I | |
| 8738 135 C=X | |
| 8739 136 N=N | |
| 8740 137 N=O | |
| 8741 138 N=S | |
| 8742 139 N=Cl | |
| 8743 140 N=P | |
| 8744 141 N=F | |
| 8745 142 N=Br | |
| 8746 143 N=Si | |
| 8747 144 N=I | |
| 8748 145 N=X | |
| 8749 146 O=O | |
| 8750 147 O=S | |
| 8751 148 O=Cl | |
| 8752 149 O=P | |
| 8753 150 O=F | |
| 8754 151 O=Br | |
| 8755 152 O=Si | |
| 8756 153 O=I | |
| 8757 154 O=X | |
| 8758 155 S=S | |
| 8759 156 S=Cl | |
| 8760 157 S=P | |
| 8761 158 S=F | |
| 8762 159 S=Br | |
| 8763 160 S=Si | |
| 8764 161 S=I | |
| 8765 162 S=X | |
| 8766 163 Cl=Cl | |
| 8767 164 Cl=P | |
| 8768 165 Cl=F | |
| 8769 166 Cl=Br | |
| 8770 167 Cl=Si | |
| 8771 168 Cl=I | |
| 8772 169 Cl=X | |
| 8773 170 P=P | |
| 8774 171 P=F | |
| 8775 172 P=Br | |
| 8776 173 P=Si | |
| 8777 174 P=I | |
| 8778 175 P=X | |
| 8779 176 F=F | |
| 8780 177 F=Br | |
| 8781 178 F=Si | |
| 8782 179 F=I | |
| 8783 180 F=X | |
| 8784 181 Br=Br | |
| 8785 182 Br=Si | |
| 8786 183 Br=I | |
| 8787 184 Br=X | |
| 8788 185 Si=Si | |
| 8789 186 Si=I | |
| 8790 187 Si=X | |
| 8791 188 I=I | |
| 8792 189 I=X | |
| 8793 190 X=X | |
| 8794 191 C#C | |
| 8795 192 C#N | |
| 8796 193 C#O | |
| 8797 194 C#S | |
| 8798 195 C#Cl | |
| 8799 196 C#P | |
| 8800 197 C#F | |
| 8801 198 C#Br | |
| 8802 199 C#Si | |
| 8803 200 C#I | |
| 8804 201 C#X | |
| 8805 202 N#N | |
| 8806 203 N#O | |
| 8807 204 N#S | |
| 8808 205 N#Cl | |
| 8809 206 N#P | |
| 8810 207 N#F | |
| 8811 208 N#Br | |
| 8812 209 N#Si | |
| 8813 210 N#I | |
| 8814 211 N#X | |
| 8815 212 O#O | |
| 8816 213 O#S | |
| 8817 214 O#Cl | |
| 8818 215 O#P | |
| 8819 216 O#F | |
| 8820 217 O#Br | |
| 8821 218 O#Si | |
| 8822 219 O#I | |
| 8823 220 O#X | |
| 8824 221 S#S | |
| 8825 222 S#Cl | |
| 8826 223 S#P | |
| 8827 224 S#F | |
| 8828 225 S#Br | |
| 8829 226 S#Si | |
| 8830 227 S#I | |
| 8831 228 S#X | |
| 8832 229 Cl#Cl | |
| 8833 230 Cl#P | |
| 8834 231 Cl#F | |
| 8835 232 Cl#Br | |
| 8836 233 Cl#Si | |
| 8837 234 Cl#I | |
| 8838 235 Cl#X | |
| 8839 236 P#P | |
| 8840 237 P#F | |
| 8841 238 P#Br | |
| 8842 239 P#Si | |
| 8843 240 P#I | |
| 8844 241 P#X | |
| 8845 242 F#F | |
| 8846 243 F#Br | |
| 8847 244 F#Si | |
| 8848 245 F#I | |
| 8849 246 F#X | |
| 8850 247 Br#Br | |
| 8851 248 Br#Si | |
| 8852 249 Br#I | |
| 8853 250 Br#X | |
| 8854 251 Si#Si | |
| 8855 252 Si#I | |
| 8856 253 Si#X | |
| 8857 254 I#I | |
| 8858 255 I#X | |
| 8859 256 X#X | |
| 8860 257 C$C | |
| 8861 258 C$N | |
| 8862 259 C$O | |
| 8863 260 C$S | |
| 8864 261 C$Cl | |
| 8865 262 C$P | |
| 8866 263 C$F | |
| 8867 264 C$Br | |
| 8868 265 C$Si | |
| 8869 266 C$I | |
| 8870 267 C$X | |
| 8871 268 N$N | |
| 8872 269 N$O | |
| 8873 270 N$S | |
| 8874 271 N$Cl | |
| 8875 272 N$P | |
| 8876 273 N$F | |
| 8877 274 N$Br | |
| 8878 275 N$Si | |
| 8879 276 N$I | |
| 8880 277 N$X | |
| 8881 278 O$O | |
| 8882 279 O$S | |
| 8883 280 O$Cl | |
| 8884 281 O$P | |
| 8885 282 O$F | |
| 8886 283 O$Br | |
| 8887 284 O$Si | |
| 8888 285 O$I | |
| 8889 286 O$X | |
| 8890 287 S$S | |
| 8891 288 S$Cl | |
| 8892 289 S$P | |
| 8893 290 S$F | |
| 8894 291 S$Br | |
| 8895 292 S$Si | |
| 8896 293 S$I | |
| 8897 294 S$X | |
| 8898 295 Cl$Cl | |
| 8899 296 Cl$P | |
| 8900 297 Cl$F | |
| 8901 298 Cl$Br | |
| 8902 299 Cl$Si | |
| 8903 300 Cl$I | |
| 8904 301 Cl$X | |
| 8905 302 P$P | |
| 8906 303 P$F | |
| 8907 304 P$Br | |
| 8908 305 P$Si | |
| 8909 306 P$I | |
| 8910 307 P$X | |
| 8911 308 F$F | |
| 8912 309 F$Br | |
| 8913 310 F$Si | |
| 8914 311 F$I | |
| 8915 312 F$X | |
| 8916 313 Br$Br | |
| 8917 314 Br$Si | |
| 8918 315 Br$I | |
| 8919 316 Br$X | |
| 8920 317 Si$Si | |
| 8921 318 Si$I | |
| 8922 319 Si$X | |
| 8923 320 I$I | |
| 8924 321 I$X | |
| 8925 322 X$X | |
| 8926 | |
| 8927 =item B<SetSize> | |
| 8928 | |
| 8929 $MACCSKeys->SetSize($Size); | |
| 8930 | |
| 8931 Sets size of MACCS keys and returns I<MACCSKeys>. Possible values: I<166 or 322>. | |
| 8932 | |
| 8933 =item B<SetType> | |
| 8934 | |
| 8935 $MACCSKeys->SetType($Type); | |
| 8936 | |
| 8937 Sets type of MACCS keys and returns I<MACCSKeys>. Possible values: I<MACCSKeysBits or | |
| 8938 MACCSKeysCount>. | |
| 8939 | |
| 8940 =item B<StringifyMACCSKeys> | |
| 8941 | |
| 8942 $String = $MACCSKeys->StringifyMACCSKeys(); | |
| 8943 | |
| 8944 Returns a string containing information about I<MACCSKeys> object. | |
| 8945 | |
| 8946 =back | |
| 8947 | |
| 8948 =head1 AUTHOR | |
| 8949 | |
| 8950 Manish Sud <msud@san.rr.com> | |
| 8951 | |
| 8952 =head1 SEE ALSO | |
| 8953 | |
| 8954 Fingerprints.pm, FingerprintsStringUtil.pm, AtomNeighborhoodsFingerprints.pm, | |
| 8955 AtomTypesFingerprints.pm, EStateIndiciesFingerprints.pm, ExtendedConnectivityFingerprints.pm, | |
| 8956 PathLengthFingerprints.pm, TopologicalAtomPairsFingerprints.pm, TopologicalAtomTripletsFingerprints.pm, | |
| 8957 TopologicalAtomTorsionsFingerprints.pm, TopologicalPharmacophoreAtomPairsFingerprints.pm, | |
| 8958 TopologicalPharmacophoreAtomTripletsFingerprints.pm | |
| 8959 | |
| 8960 =head1 COPYRIGHT | |
| 8961 | |
| 8962 Copyright (C) 2015 Manish Sud. All rights reserved. | |
| 8963 | |
| 8964 This file is part of MayaChemTools. | |
| 8965 | |
| 8966 MayaChemTools is free software; you can redistribute it and/or modify it under | |
| 8967 the terms of the GNU Lesser General Public License as published by the Free | |
| 8968 Software Foundation; either version 3 of the License, or (at your option) | |
| 8969 any later version. | |
| 8970 | |
| 8971 =cut |