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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 11:55:01 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/man3/MACCSKeys.3 Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,897 @@ +.\" Automatically generated by Pod::Man 2.25 (Pod::Simple 3.22) +.\" +.\" Standard preamble: +.\" ======================================================================== +.de Sp \" Vertical space (when we can't use .PP) +.if t .sp .5v +.if n .sp +.. +.de Vb \" Begin verbatim text +.ft CW +.nf +.ne \\$1 +.. +.de Ve \" End verbatim text +.ft R +.fi +.. +.\" Set up some character translations and predefined strings. \*(-- will +.\" give an unbreakable dash, \*(PI will give pi, \*(L" will give a left +.\" double quote, and \*(R" will give a right double quote. \*(C+ will +.\" give a nicer C++. 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Always turn off hyphenation; it makes +.\" way too many mistakes in technical documents. +.if n .ad l +.nh +.SH "NAME" +MACCSKeys +.SH "SYNOPSIS" +.IX Header "SYNOPSIS" +use Fingerprints::MACCSKeys; +.PP +use Fingerprints::MACCSKeys qw(:all); +.SH "DESCRIPTION" +.IX Header "DESCRIPTION" +\&\fBMACCSKeys\fR [ Ref 45\-47 ] class provides the following methods: +.PP +new, GenerateFingerprints, GenerateMACCSKeys, GetDescription, SetSize, SetType, +StringifyMACCSKeys +.PP +\&\fBMACCSKeys\fR is derived from \fBFingerprints\fR class which in turn is derived from +\&\fBObjectProperty\fR base class that provides methods not explicitly defined in \fBMACCSKeys\fR, +\&\fBFingerprints\fR or \fBObjectProperty\fR classes using Perl's \s-1AUTOLOAD\s0 functionality. These +methods are generated on-the-fly for a specified object property: +.PP +.Vb 3 +\& Set<PropertyName>(<PropertyValue>); +\& $PropertyValue = Get<PropertyName>(); +\& Delete<PropertyName>(); +.Ve +.PP +For each \s-1MACCS\s0 (Molecular ACCess System) keys definition, atoms are processed to +determine their membership to the key and the appropriate molecular fingerprints strings +are generated. An atom can belong to multiple \s-1MACCS\s0 keys. +.PP +For \fIMACCSKeyBits\fR value of \fBType\fR option, a fingerprint bit-vector string containing +zeros and ones is generated and for \fIMACCSKeyCount\fR value, a fingerprint vector string +corresponding to number of \s-1MACCS\s0 keys [ Ref 45\-47 ] is generated. +.PP +\&\fIMACCSKeyBits or MACCSKeyCount\fR values for \fBType\fR along with two possible +\&\fI166 | 322\fR values of \fBSize\fR supports generation of four different types of \s-1MACCS\s0 +keys fingerprint: \fIMACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount\fR. +.PP +The current release of MayaChemTools generates the following types of \s-1MACCS\s0 keys +fingerprints bit-vector and vector strings: +.PP +.Vb 4 +\& FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000 +\& 0000000000000000000000000000000001001000010010000000010010000000011100 +\& 0100101010111100011011000100110110000011011110100110111111111111011111 +\& 11111111111110111000 +\& +\& FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000 +\& 000000021210210e845f8d8c60b79dffbffffd1 +\& +\& FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011 +\& 1110011111100101111111000111101100110000000000000011100010000000000000 +\& 0000000000000000000000000000000000000000000000101000000000000000000000 +\& 0000000000000000000000000000000000000000000000000000000000000000000000 +\& 0000000000000000000000000000000000000011000000000000000000000000000000 +\& 0000000000000000000000000000000000000000 +\& +\& FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7 +\& e7af3edc000c1100000000000000500000000000000000000000000000000300000000 +\& 000000000 +\& +\& FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri +\& 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 +\& 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 +\& 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 +\& 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 +\& 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 +\& +\& FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri +\& 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 +\& 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 +\& 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 +\& 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 +\& 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 ... +.Ve +.SS "\s-1METHODS\s0" +.IX Subsection "METHODS" +.IP "\fBnew\fR" 4 +.IX Item "new" +.Vb 1 +\& $NewMACCSKeys = new MACCSKeys(%NamesAndValues); +.Ve +.Sp +Using specified \fIMACCSKeys\fR property names and values hash, \fBnew\fR method creates a new object +and returns a reference to newly created \fBPathLengthFingerprints\fR object. By default, the +following properties are initialized: +.Sp +.Vb 3 +\& Molecule = \*(Aq\*(Aq; +\& Type = \*(Aq\*(Aq +\& Size = \*(Aq\*(Aq +.Ve +.Sp +Examples: +.Sp +.Vb 3 +\& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule, +\& \*(AqType\*(Aq => \*(AqMACCSKeyBits\*(Aq, +\& \*(AqSize\*(Aq => 166); +\& +\& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule, +\& \*(AqType\*(Aq => \*(AqMACCSKeyCount\*(Aq, +\& \*(AqSize\*(Aq => 166); +\& +\& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule, +\& \*(AqType\*(Aq => \*(AqMACCSKeyBit\*(Aq, +\& \*(AqSize\*(Aq => 322); +\& +\& $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule, +\& \*(AqType\*(Aq => \*(AqMACCSKeyCount\*(Aq, +\& \*(AqSize\*(Aq => 322); +\& +\& $MACCSKeys\->GenerateMACCSKeys(); +\& print "$MACCSKeys\en"; +.Ve +.IP "\fBGetDescription\fR" 4 +.IX Item "GetDescription" +.Vb 1 +\& $Description = $MACCSKeys\->GetDescription(); +.Ve +.Sp +Returns a string containing description of \s-1MACCS\s0 keys fingerprints. +.IP "\fBGenerateMACCSKeys or GenerateFingerprints\fR" 4 +.IX Item "GenerateMACCSKeys or GenerateFingerprints" +.Vb 1 +\& $MACCSKeys = $MACCSKeys\->GenerateMACCSKeys(); +.Ve +.Sp +Generates \s-1MACCS\s0 keys fingerprints and returns \fIMACCSKeys\fR. +.Sp +For \fIMACCSKeyBits\fR value of \fBType\fR, a fingerprint bit-vector string containing +zeros and ones is generated and for \fIMACCSKeyCount\fR value, a fingerprint vector string +corresponding to number of \s-1MACCS\s0 keys is generated. +.Sp +\&\fIMACCSKeyBits or MACCSKeyCount\fR values for \fBType\fR option along with two possible +\&\fI166 | 322\fR values of \fBSize\fR supports generation of four different types of \s-1MACCS\s0 +keys fingerprint: \fIMACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount\fR. +.Sp +Definition of \s-1MACCS\s0 keys uses the following atom and bond symbols to define atom and +bond environments: +.Sp +.Vb 1 +\& Atom symbols for 166 keys [ Ref 47 ]: +\& +\& A : Any valid periodic table element symbol +\& Q : Hetro atoms; any non\-C or non\-H atom +\& X : Halogens; F, Cl, Br, I +\& Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I +\& +\& Atom symbols for 322 keys [ Ref 46 ]: +\& +\& A : Any valid periodic table element symbol +\& Q : Hetro atoms; any non\-C or non\-H atom +\& X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I +\& Z is neither defined nor used +\& +\& Bond types: +\& +\& \- : Single +\& = : Double +\& T : Triple +\& # : Triple +\& ~ : Single or double query bond +\& % : An aromatic query bond +\& +\& None : Any bond type; no explicit bond specified +\& +\& $ : Ring bond; $ before a bond type specifies ring bond +\& ! : Chain or non\-ring bond; ! before a bond type specifies chain bond +\& +\& @ : A ring linkage and the number following it specifies the +\& atoms position in the line, thus @1 means linked back to the first +\& atom in the list. +\& +\& Aromatic: Kekule or Arom5 +\& +\& Kekule: Bonds in 6\-membered rings with alternate single/double bonds +\& or perimeter bonds +\& Arom5: Bonds in 5\-membered rings with two double bonds and a hetro +\& atom at the apex of the ring. +.Ve +.Sp +\&\s-1MACCS\s0 166 keys [ Ref 45\-47 ] are defined as follows: +.Sp +.Vb 1 +\& Key Description +\& +\& 1 ISOTOPE +\& 2 103 < ATOMIC NO. < 256 +\& 3 GROUP IVA,VA,VIA PERIODS 4\-6 (Ge...) +\& 4 ACTINIDE +\& 5 GROUP IIIB,IVB (Sc...) +\& 6 LANTHANIDE +\& 7 GROUP VB,VIB,VIIB (V...) +\& 8 QAAA@1 +\& 9 GROUP VIII (Fe...) +\& 10 GROUP IIA (ALKALINE EARTH) +\& 11 4M RING +\& 12 GROUP IB,IIB (Cu...) +\& 13 ON(C)C +\& 14 S\-S +\& 15 OC(O)O +\& 16 QAA@1 +\& 17 CTC +\& 18 GROUP IIIA (B...) +\& 19 7M RING +\& 20 SI +\& 21 C=C(Q)Q +\& 22 3M RING +\& 23 NC(O)O +\& 24 N\-O +\& 25 NC(N)N +\& 26 C$=C($A)$A +\& 27 I +\& 28 QCH2Q +\& 29 P +\& 30 CQ(C)(C)A +\& 31 QX +\& 32 CSN +\& 33 NS +\& 34 CH2=A +\& 35 GROUP IA (ALKALI METAL) +\& 36 S HETEROCYCLE +\& 37 NC(O)N +\& 38 NC(C)N +\& 39 OS(O)O +\& 40 S\-O +\& 41 CTN +\& 42 F +\& 43 QHAQH +\& 44 OTHER +\& 45 C=CN +\& 46 BR +\& 47 SAN +\& 48 OQ(O)O +\& 49 CHARGE +\& 50 C=C(C)C +\& 51 CSO +\& 52 NN +\& 53 QHAAAQH +\& 54 QHAAQH +\& 55 OSO +\& 56 ON(O)C +\& 57 O HETEROCYCLE +\& 58 QSQ +\& 59 Snot%A%A +\& 60 S=O +\& 61 AS(A)A +\& 62 A$A!A$A +\& 63 N=O +\& 64 A$A!S +\& 65 C%N +\& 66 CC(C)(C)A +\& 67 QS +\& 68 QHQH (&...) +\& 69 QQH +\& 70 QNQ +\& 71 NO +\& 72 OAAO +\& 73 S=A +\& 74 CH3ACH3 +\& 75 A!N$A +\& 76 C=C(A)A +\& 77 NAN +\& 78 C=N +\& 79 NAAN +\& 80 NAAAN +\& 81 SA(A)A +\& 82 ACH2QH +\& 83 QAAAA@1 +\& 84 NH2 +\& 85 CN(C)C +\& 86 CH2QCH2 +\& 87 X!A$A +\& 88 S +\& 89 OAAAO +\& 90 QHAACH2A +\& 91 QHAAACH2A +\& 92 OC(N)C +\& 93 QCH3 +\& 94 QN +\& 95 NAAO +\& 96 5M RING +\& 97 NAAAO +\& 98 QAAAAA@1 +\& 99 C=C +\& 100 ACH2N +\& 101 8M RING +\& 102 QO +\& 103 CL +\& 104 QHACH2A +\& 105 A$A($A)$A +\& 106 QA(Q)Q +\& 107 XA(A)A +\& 108 CH3AAACH2A +\& 109 ACH2O +\& 110 NCO +\& 111 NACH2A +\& 112 AA(A)(A)A +\& 113 Onot%A%A +\& 114 CH3CH2A +\& 115 CH3ACH2A +\& 116 CH3AACH2A +\& 117 NAO +\& 118 ACH2CH2A > 1 +\& 119 N=A +\& 120 HETEROCYCLIC ATOM > 1 (&...) +\& 121 N HETEROCYCLE +\& 122 AN(A)A +\& 123 OCO +\& 124 QQ +\& 125 AROMATIC RING > 1 +\& 126 A!O!A +\& 127 A$A!O > 1 (&...) +\& 128 ACH2AAACH2A +\& 129 ACH2AACH2A +\& 130 QQ > 1 (&...) +\& 131 QH > 1 +\& 132 OACH2A +\& 133 A$A!N +\& 134 X (HALOGEN) +\& 135 Nnot%A%A +\& 136 O=A > 1 +\& 137 HETEROCYCLE +\& 138 QCH2A > 1 (&...) +\& 139 OH +\& 140 O > 3 (&...) +\& 141 CH3 > 2 (&...) +\& 142 N > 1 +\& 143 A$A!O +\& 144 Anot%A%Anot%A +\& 145 6M RING > 1 +\& 146 O > 2 +\& 147 ACH2CH2A +\& 148 AQ(A)A +\& 149 CH3 > 1 +\& 150 A!A$A!A +\& 151 NH +\& 152 OC(C)C +\& 153 QCH2A +\& 154 C=O +\& 155 A!CH2!A +\& 156 NA(A)A +\& 157 C\-O +\& 158 C\-N +\& 159 O > 1 +\& 160 CH3 +\& 161 N +\& 162 AROMATIC +\& 163 6M RING +\& 164 O +\& 165 RING +\& 166 FRAGMENTS +.Ve +.Sp +\&\s-1MACCS\s0 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ] include: +.Sp +.Vb 3 +\& o 26 atom properties of type P, as listed in Table 1 +\& o 32 one\-atom environments, as listed in Table 3 +\& o 264 atom\-bond\-atom combinations listed in Table 4 +.Ve +.Sp +Total number of keys in three tables is : 322 +.Sp +Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In +order to keep the definition of 322 keys consistent with the published definitions, the symbol X is +used to imply \*(L"others\*(R" atoms, but it's internally mapped to symbol X as defined for 166 keys +during the generation of key values. +.Sp +Atom properties-based keys (26): +.Sp +.Vb 10 +\& Key Description +\& 1 A(AAA) or AA(A)A \- atom with at least three neighbors +\& 2 Q \- heteroatom +\& 3 Anot%not\-A \- atom involved in one or more multiple bonds, not aromatic +\& 4 A(AAAA) or AA(A)(A)A \- atom with at least four neighbors +\& 5 A(QQ) or QA(Q) \- atom with at least two heteroatom neighbors +\& 6 A(QQQ) or QA(Q)Q \- atom with at least three heteroatom neighbors +\& 7 QH \- heteroatom with at least one hydrogen attached +\& 8 CH2(AA) or ACH2A \- carbon with at least two single bonds and at least +\& two hydrogens attached +\& 9 CH3(A) or ACH3 \- carbon with at least one single bond and at least three +\& hydrogens attached +\& 10 Halogen +\& 11 A(\-A\-A\-A) or A\-A(\-A)\-A \- atom has at least three single bonds +\& 12 AAAAAA@1 > 2 \- atom is in at least two different six\-membered rings +\& 13 A($A$A$A) or A$A($A)$A \- atom has more than two ring bonds +\& 14 A$A!A$A \- atom is at a ring/chain boundary. When a comparison is done +\& with another atom the path passes through the chain bond. +\& 15 Anot%A%Anot%A \- atom is at an aromatic/nonaromatic boundary. When a +\& comparison is done with another atom the path +\& passes through the aromatic bond. +\& 16 A!A!A \- atom with more than one chain bond +\& 17 A!A$A!A \- atom is at a ring/chain boundary. When a comparison is done +\& with another atom the path passes through the ring bond. +\& 18 A%Anot%A%A \- atom is at an aromatic/nonaromatic boundary. When a +\& comparison is done with another atom the +\& path passes through the nonaromatic bond. +\& 19 HETEROCYCLE \- atom is a heteroatom in a ring. +\& 20 rare properties: atom with five or more neighbors, atom in +\& four or more rings, or atom types other than +\& H, C, N, O, S, F, Cl, Br, or I +\& 21 rare properties: atom has a charge, is an isotope, has two or +\& more multiple bonds, or has a triple bond. +\& 22 N \- nitrogen +\& 23 S \- sulfur +\& 24 O \- oxygen +\& 25 A(AA)A(A)A(AA) \- atom has two neighbors, each with three or +\& more neighbors (including the central atom). +\& 26 CHACH2 \- atom has two hydrocarbon (CH2) neighbors +.Ve +.Sp +Atomic environments properties-based keys (32): +.Sp +.Vb 10 +\& Key Description +\& 27 C(CC) +\& 28 C(CCC) +\& 29 C(CN) +\& 30 C(CCN) +\& 31 C(NN) +\& 32 C(NNC) +\& 33 C(NNN) +\& 34 C(CO) +\& 35 C(CCO) +\& 36 C(NO) +\& 37 C(NCO) +\& 38 C(NNO) +\& 39 C(OO) +\& 40 C(COO) +\& 41 C(NOO) +\& 42 C(OOO) +\& 43 Q(CC) +\& 44 Q(CCC) +\& 45 Q(CN) +\& 46 Q(CCN) +\& 47 Q(NN) +\& 48 Q(CNN) +\& 49 Q(NNN) +\& 50 Q(CO) +\& 51 Q(CCO) +\& 52 Q(NO) +\& 53 Q(CNO) +\& 54 Q(NNO) +\& 55 Q(OO) +\& 56 Q(COO) +\& 57 Q(NOO) +\& 58 Q(OOO) +.Ve +.Sp +Note: The first symbol is the central atom, with atoms bonded to the central atom listed in +parentheses. Q is any non-C, non-H atom. If only two atoms are in parentheses, there is +no implication concerning the other atoms bonded to the central atom. +.Sp +Atom-Bond-Atom properties-based keys: (264) +.Sp +.Vb 10 +\& Key Description +\& 59 C\-C +\& 60 C\-N +\& 61 C\-O +\& 62 C\-S +\& 63 C\-Cl +\& 64 C\-P +\& 65 C\-F +\& 66 C\-Br +\& 67 C\-Si +\& 68 C\-I +\& 69 C\-X +\& 70 N\-N +\& 71 N\-O +\& 72 N\-S +\& 73 N\-Cl +\& 74 N\-P +\& 75 N\-F +\& 76 N\-Br +\& 77 N\-Si +\& 78 N\-I +\& 79 N\-X +\& 80 O\-O +\& 81 O\-S +\& 82 O\-Cl +\& 83 O\-P +\& 84 O\-F +\& 85 O\-Br +\& 86 O\-Si +\& 87 O\-I +\& 88 O\-X +\& 89 S\-S +\& 90 S\-Cl +\& 91 S\-P +\& 92 S\-F +\& 93 S\-Br +\& 94 S\-Si +\& 95 S\-I +\& 96 S\-X +\& 97 Cl\-Cl +\& 98 Cl\-P +\& 99 Cl\-F +\& 100 Cl\-Br +\& 101 Cl\-Si +\& 102 Cl\-I +\& 103 Cl\-X +\& 104 P\-P +\& 105 P\-F +\& 106 P\-Br +\& 107 P\-Si +\& 108 P\-I +\& 109 P\-X +\& 110 F\-F +\& 111 F\-Br +\& 112 F\-Si +\& 113 F\-I +\& 114 F\-X +\& 115 Br\-Br +\& 116 Br\-Si +\& 117 Br\-I +\& 118 Br\-X +\& 119 Si\-Si +\& 120 Si\-I +\& 121 Si\-X +\& 122 I\-I +\& 123 I\-X +\& 124 X\-X +\& 125 C=C +\& 126 C=N +\& 127 C=O +\& 128 C=S +\& 129 C=Cl +\& 130 C=P +\& 131 C=F +\& 132 C=Br +\& 133 C=Si +\& 134 C=I +\& 135 C=X +\& 136 N=N +\& 137 N=O +\& 138 N=S +\& 139 N=Cl +\& 140 N=P +\& 141 N=F +\& 142 N=Br +\& 143 N=Si +\& 144 N=I +\& 145 N=X +\& 146 O=O +\& 147 O=S +\& 148 O=Cl +\& 149 O=P +\& 150 O=F +\& 151 O=Br +\& 152 O=Si +\& 153 O=I +\& 154 O=X +\& 155 S=S +\& 156 S=Cl +\& 157 S=P +\& 158 S=F +\& 159 S=Br +\& 160 S=Si +\& 161 S=I +\& 162 S=X +\& 163 Cl=Cl +\& 164 Cl=P +\& 165 Cl=F +\& 166 Cl=Br +\& 167 Cl=Si +\& 168 Cl=I +\& 169 Cl=X +\& 170 P=P +\& 171 P=F +\& 172 P=Br +\& 173 P=Si +\& 174 P=I +\& 175 P=X +\& 176 F=F +\& 177 F=Br +\& 178 F=Si +\& 179 F=I +\& 180 F=X +\& 181 Br=Br +\& 182 Br=Si +\& 183 Br=I +\& 184 Br=X +\& 185 Si=Si +\& 186 Si=I +\& 187 Si=X +\& 188 I=I +\& 189 I=X +\& 190 X=X +\& 191 C#C +\& 192 C#N +\& 193 C#O +\& 194 C#S +\& 195 C#Cl +\& 196 C#P +\& 197 C#F +\& 198 C#Br +\& 199 C#Si +\& 200 C#I +\& 201 C#X +\& 202 N#N +\& 203 N#O +\& 204 N#S +\& 205 N#Cl +\& 206 N#P +\& 207 N#F +\& 208 N#Br +\& 209 N#Si +\& 210 N#I +\& 211 N#X +\& 212 O#O +\& 213 O#S +\& 214 O#Cl +\& 215 O#P +\& 216 O#F +\& 217 O#Br +\& 218 O#Si +\& 219 O#I +\& 220 O#X +\& 221 S#S +\& 222 S#Cl +\& 223 S#P +\& 224 S#F +\& 225 S#Br +\& 226 S#Si +\& 227 S#I +\& 228 S#X +\& 229 Cl#Cl +\& 230 Cl#P +\& 231 Cl#F +\& 232 Cl#Br +\& 233 Cl#Si +\& 234 Cl#I +\& 235 Cl#X +\& 236 P#P +\& 237 P#F +\& 238 P#Br +\& 239 P#Si +\& 240 P#I +\& 241 P#X +\& 242 F#F +\& 243 F#Br +\& 244 F#Si +\& 245 F#I +\& 246 F#X +\& 247 Br#Br +\& 248 Br#Si +\& 249 Br#I +\& 250 Br#X +\& 251 Si#Si +\& 252 Si#I +\& 253 Si#X +\& 254 I#I +\& 255 I#X +\& 256 X#X +\& 257 C$C +\& 258 C$N +\& 259 C$O +\& 260 C$S +\& 261 C$Cl +\& 262 C$P +\& 263 C$F +\& 264 C$Br +\& 265 C$Si +\& 266 C$I +\& 267 C$X +\& 268 N$N +\& 269 N$O +\& 270 N$S +\& 271 N$Cl +\& 272 N$P +\& 273 N$F +\& 274 N$Br +\& 275 N$Si +\& 276 N$I +\& 277 N$X +\& 278 O$O +\& 279 O$S +\& 280 O$Cl +\& 281 O$P +\& 282 O$F +\& 283 O$Br +\& 284 O$Si +\& 285 O$I +\& 286 O$X +\& 287 S$S +\& 288 S$Cl +\& 289 S$P +\& 290 S$F +\& 291 S$Br +\& 292 S$Si +\& 293 S$I +\& 294 S$X +\& 295 Cl$Cl +\& 296 Cl$P +\& 297 Cl$F +\& 298 Cl$Br +\& 299 Cl$Si +\& 300 Cl$I +\& 301 Cl$X +\& 302 P$P +\& 303 P$F +\& 304 P$Br +\& 305 P$Si +\& 306 P$I +\& 307 P$X +\& 308 F$F +\& 309 F$Br +\& 310 F$Si +\& 311 F$I +\& 312 F$X +\& 313 Br$Br +\& 314 Br$Si +\& 315 Br$I +\& 316 Br$X +\& 317 Si$Si +\& 318 Si$I +\& 319 Si$X +\& 320 I$I +\& 321 I$X +\& 322 X$X +.Ve +.IP "\fBSetSize\fR" 4 +.IX Item "SetSize" +.Vb 1 +\& $MACCSKeys\->SetSize($Size); +.Ve +.Sp +Sets size of \s-1MACCS\s0 keys and returns \fIMACCSKeys\fR. Possible values: \fI166 or 322\fR. +.IP "\fBSetType\fR" 4 +.IX Item "SetType" +.Vb 1 +\& $MACCSKeys\->SetType($Type); +.Ve +.Sp +Sets type of \s-1MACCS\s0 keys and returns \fIMACCSKeys\fR. Possible values: \fIMACCSKeysBits or +MACCSKeysCount\fR. +.IP "\fBStringifyMACCSKeys\fR" 4 +.IX Item "StringifyMACCSKeys" +.Vb 1 +\& $String = $MACCSKeys\->StringifyMACCSKeys(); +.Ve +.Sp +Returns a string containing information about \fIMACCSKeys\fR object. +.SH "AUTHOR" +.IX Header "AUTHOR" +Manish Sud <msud@san.rr.com> +.SH "SEE ALSO" +.IX Header "SEE ALSO" +Fingerprints.pm, FingerprintsStringUtil.pm, AtomNeighborhoodsFingerprints.pm, +AtomTypesFingerprints.pm, EStateIndiciesFingerprints.pm, ExtendedConnectivityFingerprints.pm, +PathLengthFingerprints.pm, TopologicalAtomPairsFingerprints.pm, TopologicalAtomTripletsFingerprints.pm, +TopologicalAtomTorsionsFingerprints.pm, TopologicalPharmacophoreAtomPairsFingerprints.pm, +TopologicalPharmacophoreAtomTripletsFingerprints.pm +.SH "COPYRIGHT" +.IX Header "COPYRIGHT" +Copyright (C) 2015 Manish Sud. All rights reserved. +.PP +This file is part of MayaChemTools. +.PP +MayaChemTools is free software; you can redistribute it and/or modify it under +the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free +Software Foundation; either version 3 of the License, or (at your option) +any later version.