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124 .\" ========================================================================
125 .\"
126 .IX Title "MACCSKEYS 1"
127 .TH MACCSKEYS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
128 .\" For nroff, turn off justification. Always turn off hyphenation; it makes
129 .\" way too many mistakes in technical documents.
130 .if n .ad l
131 .nh
132 .SH "NAME"
133 MACCSKeys
134 .SH "SYNOPSIS"
135 .IX Header "SYNOPSIS"
136 use Fingerprints::MACCSKeys;
137 .PP
138 use Fingerprints::MACCSKeys qw(:all);
139 .SH "DESCRIPTION"
140 .IX Header "DESCRIPTION"
141 \&\fBMACCSKeys\fR [ Ref 45\-47 ] class provides the following methods:
142 .PP
143 new, GenerateFingerprints, GenerateMACCSKeys, GetDescription, SetSize, SetType,
144 StringifyMACCSKeys
145 .PP
146 \&\fBMACCSKeys\fR is derived from \fBFingerprints\fR class which in turn is derived from
147 \&\fBObjectProperty\fR base class that provides methods not explicitly defined in \fBMACCSKeys\fR,
148 \&\fBFingerprints\fR or \fBObjectProperty\fR classes using Perl's \s-1AUTOLOAD\s0 functionality. These
149 methods are generated on-the-fly for a specified object property:
150 .PP
151 .Vb 3
152 \& Set<PropertyName>(<PropertyValue>);
153 \& $PropertyValue = Get<PropertyName>();
154 \& Delete<PropertyName>();
155 .Ve
156 .PP
157 For each \s-1MACCS\s0 (Molecular ACCess System) keys definition, atoms are processed to
158 determine their membership to the key and the appropriate molecular fingerprints strings
159 are generated. An atom can belong to multiple \s-1MACCS\s0 keys.
160 .PP
161 For \fIMACCSKeyBits\fR value of \fBType\fR option, a fingerprint bit-vector string containing
162 zeros and ones is generated and for \fIMACCSKeyCount\fR value, a fingerprint vector string
163 corresponding to number of \s-1MACCS\s0 keys [ Ref 45\-47 ] is generated.
164 .PP
165 \&\fIMACCSKeyBits or MACCSKeyCount\fR values for \fBType\fR along with two possible
166 \&\fI166 | 322\fR values of \fBSize\fR supports generation of four different types of \s-1MACCS\s0
167 keys fingerprint: \fIMACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount\fR.
168 .PP
169 The current release of MayaChemTools generates the following types of \s-1MACCS\s0 keys
170 fingerprints bit-vector and vector strings:
171 .PP
172 .Vb 4
173 \& FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
174 \& 0000000000000000000000000000000001001000010010000000010010000000011100
175 \& 0100101010111100011011000100110110000011011110100110111111111111011111
176 \& 11111111111110111000
177 \&
178 \& FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000
179 \& 000000021210210e845f8d8c60b79dffbffffd1
180 \&
181 \& FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
182 \& 1110011111100101111111000111101100110000000000000011100010000000000000
183 \& 0000000000000000000000000000000000000000000000101000000000000000000000
184 \& 0000000000000000000000000000000000000000000000000000000000000000000000
185 \& 0000000000000000000000000000000000000011000000000000000000000000000000
186 \& 0000000000000000000000000000000000000000
187 \&
188 \& FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7
189 \& e7af3edc000c1100000000000000500000000000000000000000000000000300000000
190 \& 000000000
191 \&
192 \& FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
193 \& 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
194 \& 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
195 \& 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
196 \& 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
197 \& 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
198 \&
199 \& FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
200 \& 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
201 \& 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
202 \& 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
203 \& 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
204 \& 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 ...
205 .Ve
206 .SS "\s-1METHODS\s0"
207 .IX Subsection "METHODS"
208 .IP "\fBnew\fR" 4
209 .IX Item "new"
210 .Vb 1
211 \& $NewMACCSKeys = new MACCSKeys(%NamesAndValues);
212 .Ve
213 .Sp
214 Using specified \fIMACCSKeys\fR property names and values hash, \fBnew\fR method creates a new object
215 and returns a reference to newly created \fBPathLengthFingerprints\fR object. By default, the
216 following properties are initialized:
217 .Sp
218 .Vb 3
219 \& Molecule = \*(Aq\*(Aq;
220 \& Type = \*(Aq\*(Aq
221 \& Size = \*(Aq\*(Aq
222 .Ve
223 .Sp
224 Examples:
225 .Sp
226 .Vb 3
227 \& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
228 \& \*(AqType\*(Aq => \*(AqMACCSKeyBits\*(Aq,
229 \& \*(AqSize\*(Aq => 166);
230 \&
231 \& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
232 \& \*(AqType\*(Aq => \*(AqMACCSKeyCount\*(Aq,
233 \& \*(AqSize\*(Aq => 166);
234 \&
235 \& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
236 \& \*(AqType\*(Aq => \*(AqMACCSKeyBit\*(Aq,
237 \& \*(AqSize\*(Aq => 322);
238 \&
239 \& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
240 \& \*(AqType\*(Aq => \*(AqMACCSKeyCount\*(Aq,
241 \& \*(AqSize\*(Aq => 322);
242 \&
243 \& $MACCSKeys\->GenerateMACCSKeys();
244 \& print "$MACCSKeys\en";
245 .Ve
246 .IP "\fBGetDescription\fR" 4
247 .IX Item "GetDescription"
248 .Vb 1
249 \& $Description = $MACCSKeys\->GetDescription();
250 .Ve
251 .Sp
252 Returns a string containing description of \s-1MACCS\s0 keys fingerprints.
253 .IP "\fBGenerateMACCSKeys or GenerateFingerprints\fR" 4
254 .IX Item "GenerateMACCSKeys or GenerateFingerprints"
255 .Vb 1
256 \& $MACCSKeys = $MACCSKeys\->GenerateMACCSKeys();
257 .Ve
258 .Sp
259 Generates \s-1MACCS\s0 keys fingerprints and returns \fIMACCSKeys\fR.
260 .Sp
261 For \fIMACCSKeyBits\fR value of \fBType\fR, a fingerprint bit-vector string containing
262 zeros and ones is generated and for \fIMACCSKeyCount\fR value, a fingerprint vector string
263 corresponding to number of \s-1MACCS\s0 keys is generated.
264 .Sp
265 \&\fIMACCSKeyBits or MACCSKeyCount\fR values for \fBType\fR option along with two possible
266 \&\fI166 | 322\fR values of \fBSize\fR supports generation of four different types of \s-1MACCS\s0
267 keys fingerprint: \fIMACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount\fR.
268 .Sp
269 Definition of \s-1MACCS\s0 keys uses the following atom and bond symbols to define atom and
270 bond environments:
271 .Sp
272 .Vb 1
273 \& Atom symbols for 166 keys [ Ref 47 ]:
274 \&
275 \& A : Any valid periodic table element symbol
276 \& Q : Hetro atoms; any non\-C or non\-H atom
277 \& X : Halogens; F, Cl, Br, I
278 \& Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
279 \&
280 \& Atom symbols for 322 keys [ Ref 46 ]:
281 \&
282 \& A : Any valid periodic table element symbol
283 \& Q : Hetro atoms; any non\-C or non\-H atom
284 \& X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
285 \& Z is neither defined nor used
286 \&
287 \& Bond types:
288 \&
289 \& \- : Single
290 \& = : Double
291 \& T : Triple
292 \& # : Triple
293 \& ~ : Single or double query bond
294 \& % : An aromatic query bond
295 \&
296 \& None : Any bond type; no explicit bond specified
297 \&
298 \& $ : Ring bond; $ before a bond type specifies ring bond
299 \& ! : Chain or non\-ring bond; ! before a bond type specifies chain bond
300 \&
301 \& @ : A ring linkage and the number following it specifies the
302 \& atoms position in the line, thus @1 means linked back to the first
303 \& atom in the list.
304 \&
305 \& Aromatic: Kekule or Arom5
306 \&
307 \& Kekule: Bonds in 6\-membered rings with alternate single/double bonds
308 \& or perimeter bonds
309 \& Arom5: Bonds in 5\-membered rings with two double bonds and a hetro
310 \& atom at the apex of the ring.
311 .Ve
312 .Sp
313 \&\s-1MACCS\s0 166 keys [ Ref 45\-47 ] are defined as follows:
314 .Sp
315 .Vb 1
316 \& Key Description
317 \&
318 \& 1 ISOTOPE
319 \& 2 103 < ATOMIC NO. < 256
320 \& 3 GROUP IVA,VA,VIA PERIODS 4\-6 (Ge...)
321 \& 4 ACTINIDE
322 \& 5 GROUP IIIB,IVB (Sc...)
323 \& 6 LANTHANIDE
324 \& 7 GROUP VB,VIB,VIIB (V...)
325 \& 8 QAAA@1
326 \& 9 GROUP VIII (Fe...)
327 \& 10 GROUP IIA (ALKALINE EARTH)
328 \& 11 4M RING
329 \& 12 GROUP IB,IIB (Cu...)
330 \& 13 ON(C)C
331 \& 14 S\-S
332 \& 15 OC(O)O
333 \& 16 QAA@1
334 \& 17 CTC
335 \& 18 GROUP IIIA (B...)
336 \& 19 7M RING
337 \& 20 SI
338 \& 21 C=C(Q)Q
339 \& 22 3M RING
340 \& 23 NC(O)O
341 \& 24 N\-O
342 \& 25 NC(N)N
343 \& 26 C$=C($A)$A
344 \& 27 I
345 \& 28 QCH2Q
346 \& 29 P
347 \& 30 CQ(C)(C)A
348 \& 31 QX
349 \& 32 CSN
350 \& 33 NS
351 \& 34 CH2=A
352 \& 35 GROUP IA (ALKALI METAL)
353 \& 36 S HETEROCYCLE
354 \& 37 NC(O)N
355 \& 38 NC(C)N
356 \& 39 OS(O)O
357 \& 40 S\-O
358 \& 41 CTN
359 \& 42 F
360 \& 43 QHAQH
361 \& 44 OTHER
362 \& 45 C=CN
363 \& 46 BR
364 \& 47 SAN
365 \& 48 OQ(O)O
366 \& 49 CHARGE
367 \& 50 C=C(C)C
368 \& 51 CSO
369 \& 52 NN
370 \& 53 QHAAAQH
371 \& 54 QHAAQH
372 \& 55 OSO
373 \& 56 ON(O)C
374 \& 57 O HETEROCYCLE
375 \& 58 QSQ
376 \& 59 Snot%A%A
377 \& 60 S=O
378 \& 61 AS(A)A
379 \& 62 A$A!A$A
380 \& 63 N=O
381 \& 64 A$A!S
382 \& 65 C%N
383 \& 66 CC(C)(C)A
384 \& 67 QS
385 \& 68 QHQH (&...)
386 \& 69 QQH
387 \& 70 QNQ
388 \& 71 NO
389 \& 72 OAAO
390 \& 73 S=A
391 \& 74 CH3ACH3
392 \& 75 A!N$A
393 \& 76 C=C(A)A
394 \& 77 NAN
395 \& 78 C=N
396 \& 79 NAAN
397 \& 80 NAAAN
398 \& 81 SA(A)A
399 \& 82 ACH2QH
400 \& 83 QAAAA@1
401 \& 84 NH2
402 \& 85 CN(C)C
403 \& 86 CH2QCH2
404 \& 87 X!A$A
405 \& 88 S
406 \& 89 OAAAO
407 \& 90 QHAACH2A
408 \& 91 QHAAACH2A
409 \& 92 OC(N)C
410 \& 93 QCH3
411 \& 94 QN
412 \& 95 NAAO
413 \& 96 5M RING
414 \& 97 NAAAO
415 \& 98 QAAAAA@1
416 \& 99 C=C
417 \& 100 ACH2N
418 \& 101 8M RING
419 \& 102 QO
420 \& 103 CL
421 \& 104 QHACH2A
422 \& 105 A$A($A)$A
423 \& 106 QA(Q)Q
424 \& 107 XA(A)A
425 \& 108 CH3AAACH2A
426 \& 109 ACH2O
427 \& 110 NCO
428 \& 111 NACH2A
429 \& 112 AA(A)(A)A
430 \& 113 Onot%A%A
431 \& 114 CH3CH2A
432 \& 115 CH3ACH2A
433 \& 116 CH3AACH2A
434 \& 117 NAO
435 \& 118 ACH2CH2A > 1
436 \& 119 N=A
437 \& 120 HETEROCYCLIC ATOM > 1 (&...)
438 \& 121 N HETEROCYCLE
439 \& 122 AN(A)A
440 \& 123 OCO
441 \& 124 QQ
442 \& 125 AROMATIC RING > 1
443 \& 126 A!O!A
444 \& 127 A$A!O > 1 (&...)
445 \& 128 ACH2AAACH2A
446 \& 129 ACH2AACH2A
447 \& 130 QQ > 1 (&...)
448 \& 131 QH > 1
449 \& 132 OACH2A
450 \& 133 A$A!N
451 \& 134 X (HALOGEN)
452 \& 135 Nnot%A%A
453 \& 136 O=A > 1
454 \& 137 HETEROCYCLE
455 \& 138 QCH2A > 1 (&...)
456 \& 139 OH
457 \& 140 O > 3 (&...)
458 \& 141 CH3 > 2 (&...)
459 \& 142 N > 1
460 \& 143 A$A!O
461 \& 144 Anot%A%Anot%A
462 \& 145 6M RING > 1
463 \& 146 O > 2
464 \& 147 ACH2CH2A
465 \& 148 AQ(A)A
466 \& 149 CH3 > 1
467 \& 150 A!A$A!A
468 \& 151 NH
469 \& 152 OC(C)C
470 \& 153 QCH2A
471 \& 154 C=O
472 \& 155 A!CH2!A
473 \& 156 NA(A)A
474 \& 157 C\-O
475 \& 158 C\-N
476 \& 159 O > 1
477 \& 160 CH3
478 \& 161 N
479 \& 162 AROMATIC
480 \& 163 6M RING
481 \& 164 O
482 \& 165 RING
483 \& 166 FRAGMENTS
484 .Ve
485 .Sp
486 \&\s-1MACCS\s0 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ] include:
487 .Sp
488 .Vb 3
489 \& o 26 atom properties of type P, as listed in Table 1
490 \& o 32 one\-atom environments, as listed in Table 3
491 \& o 264 atom\-bond\-atom combinations listed in Table 4
492 .Ve
493 .Sp
494 Total number of keys in three tables is : 322
495 .Sp
496 Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In
497 order to keep the definition of 322 keys consistent with the published definitions, the symbol X is
498 used to imply \*(L"others\*(R" atoms, but it's internally mapped to symbol X as defined for 166 keys
499 during the generation of key values.
500 .Sp
501 Atom properties-based keys (26):
502 .Sp
503 .Vb 10
504 \& Key Description
505 \& 1 A(AAA) or AA(A)A \- atom with at least three neighbors
506 \& 2 Q \- heteroatom
507 \& 3 Anot%not\-A \- atom involved in one or more multiple bonds, not aromatic
508 \& 4 A(AAAA) or AA(A)(A)A \- atom with at least four neighbors
509 \& 5 A(QQ) or QA(Q) \- atom with at least two heteroatom neighbors
510 \& 6 A(QQQ) or QA(Q)Q \- atom with at least three heteroatom neighbors
511 \& 7 QH \- heteroatom with at least one hydrogen attached
512 \& 8 CH2(AA) or ACH2A \- carbon with at least two single bonds and at least
513 \& two hydrogens attached
514 \& 9 CH3(A) or ACH3 \- carbon with at least one single bond and at least three
515 \& hydrogens attached
516 \& 10 Halogen
517 \& 11 A(\-A\-A\-A) or A\-A(\-A)\-A \- atom has at least three single bonds
518 \& 12 AAAAAA@1 > 2 \- atom is in at least two different six\-membered rings
519 \& 13 A($A$A$A) or A$A($A)$A \- atom has more than two ring bonds
520 \& 14 A$A!A$A \- atom is at a ring/chain boundary. When a comparison is done
521 \& with another atom the path passes through the chain bond.
522 \& 15 Anot%A%Anot%A \- atom is at an aromatic/nonaromatic boundary. When a
523 \& comparison is done with another atom the path
524 \& passes through the aromatic bond.
525 \& 16 A!A!A \- atom with more than one chain bond
526 \& 17 A!A$A!A \- atom is at a ring/chain boundary. When a comparison is done
527 \& with another atom the path passes through the ring bond.
528 \& 18 A%Anot%A%A \- atom is at an aromatic/nonaromatic boundary. When a
529 \& comparison is done with another atom the
530 \& path passes through the nonaromatic bond.
531 \& 19 HETEROCYCLE \- atom is a heteroatom in a ring.
532 \& 20 rare properties: atom with five or more neighbors, atom in
533 \& four or more rings, or atom types other than
534 \& H, C, N, O, S, F, Cl, Br, or I
535 \& 21 rare properties: atom has a charge, is an isotope, has two or
536 \& more multiple bonds, or has a triple bond.
537 \& 22 N \- nitrogen
538 \& 23 S \- sulfur
539 \& 24 O \- oxygen
540 \& 25 A(AA)A(A)A(AA) \- atom has two neighbors, each with three or
541 \& more neighbors (including the central atom).
542 \& 26 CHACH2 \- atom has two hydrocarbon (CH2) neighbors
543 .Ve
544 .Sp
545 Atomic environments properties-based keys (32):
546 .Sp
547 .Vb 10
548 \& Key Description
549 \& 27 C(CC)
550 \& 28 C(CCC)
551 \& 29 C(CN)
552 \& 30 C(CCN)
553 \& 31 C(NN)
554 \& 32 C(NNC)
555 \& 33 C(NNN)
556 \& 34 C(CO)
557 \& 35 C(CCO)
558 \& 36 C(NO)
559 \& 37 C(NCO)
560 \& 38 C(NNO)
561 \& 39 C(OO)
562 \& 40 C(COO)
563 \& 41 C(NOO)
564 \& 42 C(OOO)
565 \& 43 Q(CC)
566 \& 44 Q(CCC)
567 \& 45 Q(CN)
568 \& 46 Q(CCN)
569 \& 47 Q(NN)
570 \& 48 Q(CNN)
571 \& 49 Q(NNN)
572 \& 50 Q(CO)
573 \& 51 Q(CCO)
574 \& 52 Q(NO)
575 \& 53 Q(CNO)
576 \& 54 Q(NNO)
577 \& 55 Q(OO)
578 \& 56 Q(COO)
579 \& 57 Q(NOO)
580 \& 58 Q(OOO)
581 .Ve
582 .Sp
583 Note: The first symbol is the central atom, with atoms bonded to the central atom listed in
584 parentheses. Q is any non-C, non-H atom. If only two atoms are in parentheses, there is
585 no implication concerning the other atoms bonded to the central atom.
586 .Sp
587 Atom-Bond-Atom properties-based keys: (264)
588 .Sp
589 .Vb 10
590 \& Key Description
591 \& 59 C\-C
592 \& 60 C\-N
593 \& 61 C\-O
594 \& 62 C\-S
595 \& 63 C\-Cl
596 \& 64 C\-P
597 \& 65 C\-F
598 \& 66 C\-Br
599 \& 67 C\-Si
600 \& 68 C\-I
601 \& 69 C\-X
602 \& 70 N\-N
603 \& 71 N\-O
604 \& 72 N\-S
605 \& 73 N\-Cl
606 \& 74 N\-P
607 \& 75 N\-F
608 \& 76 N\-Br
609 \& 77 N\-Si
610 \& 78 N\-I
611 \& 79 N\-X
612 \& 80 O\-O
613 \& 81 O\-S
614 \& 82 O\-Cl
615 \& 83 O\-P
616 \& 84 O\-F
617 \& 85 O\-Br
618 \& 86 O\-Si
619 \& 87 O\-I
620 \& 88 O\-X
621 \& 89 S\-S
622 \& 90 S\-Cl
623 \& 91 S\-P
624 \& 92 S\-F
625 \& 93 S\-Br
626 \& 94 S\-Si
627 \& 95 S\-I
628 \& 96 S\-X
629 \& 97 Cl\-Cl
630 \& 98 Cl\-P
631 \& 99 Cl\-F
632 \& 100 Cl\-Br
633 \& 101 Cl\-Si
634 \& 102 Cl\-I
635 \& 103 Cl\-X
636 \& 104 P\-P
637 \& 105 P\-F
638 \& 106 P\-Br
639 \& 107 P\-Si
640 \& 108 P\-I
641 \& 109 P\-X
642 \& 110 F\-F
643 \& 111 F\-Br
644 \& 112 F\-Si
645 \& 113 F\-I
646 \& 114 F\-X
647 \& 115 Br\-Br
648 \& 116 Br\-Si
649 \& 117 Br\-I
650 \& 118 Br\-X
651 \& 119 Si\-Si
652 \& 120 Si\-I
653 \& 121 Si\-X
654 \& 122 I\-I
655 \& 123 I\-X
656 \& 124 X\-X
657 \& 125 C=C
658 \& 126 C=N
659 \& 127 C=O
660 \& 128 C=S
661 \& 129 C=Cl
662 \& 130 C=P
663 \& 131 C=F
664 \& 132 C=Br
665 \& 133 C=Si
666 \& 134 C=I
667 \& 135 C=X
668 \& 136 N=N
669 \& 137 N=O
670 \& 138 N=S
671 \& 139 N=Cl
672 \& 140 N=P
673 \& 141 N=F
674 \& 142 N=Br
675 \& 143 N=Si
676 \& 144 N=I
677 \& 145 N=X
678 \& 146 O=O
679 \& 147 O=S
680 \& 148 O=Cl
681 \& 149 O=P
682 \& 150 O=F
683 \& 151 O=Br
684 \& 152 O=Si
685 \& 153 O=I
686 \& 154 O=X
687 \& 155 S=S
688 \& 156 S=Cl
689 \& 157 S=P
690 \& 158 S=F
691 \& 159 S=Br
692 \& 160 S=Si
693 \& 161 S=I
694 \& 162 S=X
695 \& 163 Cl=Cl
696 \& 164 Cl=P
697 \& 165 Cl=F
698 \& 166 Cl=Br
699 \& 167 Cl=Si
700 \& 168 Cl=I
701 \& 169 Cl=X
702 \& 170 P=P
703 \& 171 P=F
704 \& 172 P=Br
705 \& 173 P=Si
706 \& 174 P=I
707 \& 175 P=X
708 \& 176 F=F
709 \& 177 F=Br
710 \& 178 F=Si
711 \& 179 F=I
712 \& 180 F=X
713 \& 181 Br=Br
714 \& 182 Br=Si
715 \& 183 Br=I
716 \& 184 Br=X
717 \& 185 Si=Si
718 \& 186 Si=I
719 \& 187 Si=X
720 \& 188 I=I
721 \& 189 I=X
722 \& 190 X=X
723 \& 191 C#C
724 \& 192 C#N
725 \& 193 C#O
726 \& 194 C#S
727 \& 195 C#Cl
728 \& 196 C#P
729 \& 197 C#F
730 \& 198 C#Br
731 \& 199 C#Si
732 \& 200 C#I
733 \& 201 C#X
734 \& 202 N#N
735 \& 203 N#O
736 \& 204 N#S
737 \& 205 N#Cl
738 \& 206 N#P
739 \& 207 N#F
740 \& 208 N#Br
741 \& 209 N#Si
742 \& 210 N#I
743 \& 211 N#X
744 \& 212 O#O
745 \& 213 O#S
746 \& 214 O#Cl
747 \& 215 O#P
748 \& 216 O#F
749 \& 217 O#Br
750 \& 218 O#Si
751 \& 219 O#I
752 \& 220 O#X
753 \& 221 S#S
754 \& 222 S#Cl
755 \& 223 S#P
756 \& 224 S#F
757 \& 225 S#Br
758 \& 226 S#Si
759 \& 227 S#I
760 \& 228 S#X
761 \& 229 Cl#Cl
762 \& 230 Cl#P
763 \& 231 Cl#F
764 \& 232 Cl#Br
765 \& 233 Cl#Si
766 \& 234 Cl#I
767 \& 235 Cl#X
768 \& 236 P#P
769 \& 237 P#F
770 \& 238 P#Br
771 \& 239 P#Si
772 \& 240 P#I
773 \& 241 P#X
774 \& 242 F#F
775 \& 243 F#Br
776 \& 244 F#Si
777 \& 245 F#I
778 \& 246 F#X
779 \& 247 Br#Br
780 \& 248 Br#Si
781 \& 249 Br#I
782 \& 250 Br#X
783 \& 251 Si#Si
784 \& 252 Si#I
785 \& 253 Si#X
786 \& 254 I#I
787 \& 255 I#X
788 \& 256 X#X
789 \& 257 C$C
790 \& 258 C$N
791 \& 259 C$O
792 \& 260 C$S
793 \& 261 C$Cl
794 \& 262 C$P
795 \& 263 C$F
796 \& 264 C$Br
797 \& 265 C$Si
798 \& 266 C$I
799 \& 267 C$X
800 \& 268 N$N
801 \& 269 N$O
802 \& 270 N$S
803 \& 271 N$Cl
804 \& 272 N$P
805 \& 273 N$F
806 \& 274 N$Br
807 \& 275 N$Si
808 \& 276 N$I
809 \& 277 N$X
810 \& 278 O$O
811 \& 279 O$S
812 \& 280 O$Cl
813 \& 281 O$P
814 \& 282 O$F
815 \& 283 O$Br
816 \& 284 O$Si
817 \& 285 O$I
818 \& 286 O$X
819 \& 287 S$S
820 \& 288 S$Cl
821 \& 289 S$P
822 \& 290 S$F
823 \& 291 S$Br
824 \& 292 S$Si
825 \& 293 S$I
826 \& 294 S$X
827 \& 295 Cl$Cl
828 \& 296 Cl$P
829 \& 297 Cl$F
830 \& 298 Cl$Br
831 \& 299 Cl$Si
832 \& 300 Cl$I
833 \& 301 Cl$X
834 \& 302 P$P
835 \& 303 P$F
836 \& 304 P$Br
837 \& 305 P$Si
838 \& 306 P$I
839 \& 307 P$X
840 \& 308 F$F
841 \& 309 F$Br
842 \& 310 F$Si
843 \& 311 F$I
844 \& 312 F$X
845 \& 313 Br$Br
846 \& 314 Br$Si
847 \& 315 Br$I
848 \& 316 Br$X
849 \& 317 Si$Si
850 \& 318 Si$I
851 \& 319 Si$X
852 \& 320 I$I
853 \& 321 I$X
854 \& 322 X$X
855 .Ve
856 .IP "\fBSetSize\fR" 4
857 .IX Item "SetSize"
858 .Vb 1
859 \& $MACCSKeys\->SetSize($Size);
860 .Ve
861 .Sp
862 Sets size of \s-1MACCS\s0 keys and returns \fIMACCSKeys\fR. Possible values: \fI166 or 322\fR.
863 .IP "\fBSetType\fR" 4
864 .IX Item "SetType"
865 .Vb 1
866 \& $MACCSKeys\->SetType($Type);
867 .Ve
868 .Sp
869 Sets type of \s-1MACCS\s0 keys and returns \fIMACCSKeys\fR. Possible values: \fIMACCSKeysBits or
870 MACCSKeysCount\fR.
871 .IP "\fBStringifyMACCSKeys\fR" 4
872 .IX Item "StringifyMACCSKeys"
873 .Vb 1
874 \& $String = $MACCSKeys\->StringifyMACCSKeys();
875 .Ve
876 .Sp
877 Returns a string containing information about \fIMACCSKeys\fR object.
878 .SH "AUTHOR"
879 .IX Header "AUTHOR"
880 Manish Sud <msud@san.rr.com>
881 .SH "SEE ALSO"
882 .IX Header "SEE ALSO"
883 Fingerprints.pm, FingerprintsStringUtil.pm, AtomNeighborhoodsFingerprints.pm,
884 AtomTypesFingerprints.pm, EStateIndiciesFingerprints.pm, ExtendedConnectivityFingerprints.pm,
885 PathLengthFingerprints.pm, TopologicalAtomPairsFingerprints.pm, TopologicalAtomTripletsFingerprints.pm,
886 TopologicalAtomTorsionsFingerprints.pm, TopologicalPharmacophoreAtomPairsFingerprints.pm,
887 TopologicalPharmacophoreAtomTripletsFingerprints.pm
888 .SH "COPYRIGHT"
889 .IX Header "COPYRIGHT"
890 Copyright (C) 2015 Manish Sud. All rights reserved.
891 .PP
892 This file is part of MayaChemTools.
893 .PP
894 MayaChemTools is free software; you can redistribute it and/or modify it under
895 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
896 Software Foundation; either version 3 of the License, or (at your option)
897 any later version.