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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/html/MACCSKeys.html Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,758 @@ +<html> +<head> +<title>MayaChemTools:Documentation:Fingerprints::MACCSKeys.pm</title> +<meta http-equiv="content-type" content="text/html;charset=utf-8"> +<link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css"> +</head> +<body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> +<br/> +<center> +<a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> +</center> +<br/> +<div class="DocNav"> +<table width="100%" border=0 cellpadding=0 cellspacing=2> +<tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsVector.html" title="FingerprintsVector.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::MACCSKeys.pm</strong></td><td width="33%" align="right"><a href="././code/MACCSKeys.html" title="View source code">Code</a> | <a href="./../pdf/MACCSKeys.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/MACCSKeys.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/MACCSKeys.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/MACCSKeys.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> +</table> +</div> +<p> +</p> +<h2>NAME</h2> +<p>MACCSKeys</p> +<p> +</p> +<h2>SYNOPSIS</h2> +<p>use Fingerprints::MACCSKeys;</p> +<p>use Fingerprints::MACCSKeys qw(:all);</p> +<p> +</p> +<h2>DESCRIPTION</h2> +<p><strong>MACCSKeys</strong> [ Ref 45-47 ] class provides the following methods:</p> +<p> <a href="#new">new</a>, <a href="#generatefingerprints">GenerateFingerprints</a>, <a href="#generatemaccskeys">GenerateMACCSKeys</a>, <a href="#getdescription">GetDescription</a>, <a href="#setsize">SetSize</a>, <a href="#settype">SetType</a> +, <a href="#stringifymaccskeys">StringifyMACCSKeys</a> +</p><p><strong>MACCSKeys</strong> is derived from <strong>Fingerprints</strong> class which in turn is derived from +<strong>ObjectProperty</strong> base class that provides methods not explicitly defined in <strong>MACCSKeys</strong>, +<strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality. These +methods are generated on-the-fly for a specified object property:</p> +<div class="OptionsBox"> + Set<PropertyName>(<PropertyValue>); +<br/> $PropertyValue = Get<PropertyName>(); +<br/> Delete<PropertyName>();</div> +<p>For each MACCS (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 MACCS keys.</p> +<p>For <em>MACCSKeyBits</em> value of <strong>Type</strong> option, a fingerprint bit-vector string containing +zeros and ones is generated and for <em>MACCSKeyCount</em> value, a fingerprint vector string +corresponding to number of MACCS keys [ Ref 45-47 ] is generated.</p> +<p><em>MACCSKeyBits or MACCSKeyCount</em> values for <strong>Type</strong> along with two possible +<em>166 | 322</em> values of <strong>Size</strong> supports generation of four different types of MACCS +keys fingerprint: <em>MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount</em>.</p> +<p>The current release of MayaChemTools generates the following types of MACCS keys +fingerprints bit-vector and vector strings:</p> +<div class="OptionsBox"> + FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000 +<br/> 0000000000000000000000000000000001001000010010000000010010000000011100 +<br/> 0100101010111100011011000100110110000011011110100110111111111111011111 +<br/> 11111111111110111000</div> +<div class="OptionsBox"> + FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000 +<br/> 000000021210210e845f8d8c60b79dffbffffd1</div> +<div class="OptionsBox"> + FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011 +<br/> 1110011111100101111111000111101100110000000000000011100010000000000000 +<br/> 0000000000000000000000000000000000000000000000101000000000000000000000 +<br/> 0000000000000000000000000000000000000000000000000000000000000000000000 +<br/> 0000000000000000000000000000000000000011000000000000000000000000000000 +<br/> 0000000000000000000000000000000000000000</div> +<div class="OptionsBox"> + FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7 +<br/> e7af3edc000c1100000000000000500000000000000000000000000000000300000000 +<br/> 000000000</div> +<div class="OptionsBox"> + FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri +<br/> 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 +<br/> 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 +<br/> 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 +<br/> 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 +<br/> 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</div> +<div class="OptionsBox"> + FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri +<br/> 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 +<br/> 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 +<br/> 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 +<br/> 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 +<br/> 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 ...</div> +<p> +</p> +<h2>METHODS</h2> +<dl> +<dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $NewMACCSKeys = new MACCSKeys(%NamesAndValues);</div> +<p>Using specified <em>MACCSKeys</em> property names and values hash, <strong>new</strong> method creates a new object +and returns a reference to newly created <strong>PathLengthFingerprints</strong> object. By default, the +following properties are initialized:</p> +<div class="OptionsBox"> + Molecule = ''; +<br/> Type = '' +<br/> Size = ''</div> +<p>Examples:</p> +<div class="OptionsBox"> + $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, + 'Type' => 'MACCSKeyBits', + 'Size' => 166);</div> +<div class="OptionsBox"> + $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, + 'Type' => 'MACCSKeyCount', + 'Size' => 166);</div> +<div class="OptionsBox"> + $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, + 'Type' => 'MACCSKeyBit', + 'Size' => 322);</div> +<div class="OptionsBox"> + $MACCSKeys = new MACCSKeys('Molecule' => $Molecule, + 'Type' => 'MACCSKeyCount', + 'Size' => 322);</div> +<div class="OptionsBox"> + $MACCSKeys->GenerateMACCSKeys(); +<br/> print "$MACCSKeys\n";</div> +</dd> +<dt><strong><a name="getdescription" class="item"><strong>GetDescription</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Description = $MACCSKeys->GetDescription();</div> +<p>Returns a string containing description of MACCS keys fingerprints.</p> +</dd> +<dt><strong><a name="generatemaccskeys_or_generatefingerprints" class="item"><strong>GenerateMACCSKeys or GenerateFingerprints</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MACCSKeys = $MACCSKeys->GenerateMACCSKeys();</div> +<p>Generates MACCS keys fingerprints and returns <em>MACCSKeys</em>.</p> +<p>For <em>MACCSKeyBits</em> value of <strong>Type</strong>, a fingerprint bit-vector string containing +zeros and ones is generated and for <em>MACCSKeyCount</em> value, a fingerprint vector string +corresponding to number of MACCS keys is generated.</p> +<p><em>MACCSKeyBits or MACCSKeyCount</em> values for <strong>Type</strong> option along with two possible +<em>166 | 322</em> values of <strong>Size</strong> supports generation of four different types of MACCS +keys fingerprint: <em>MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount</em>.</p> +<p>Definition of MACCS keys uses the following atom and bond symbols to define atom and +bond environments:</p> +<div class="OptionsBox"> + Atom symbols for 166 keys [ Ref 47 ]:</div> +<div class="OptionsBox"> + A : Any valid periodic table element symbol +<br/> Q : Hetro atoms; any non-C or non-H atom +<br/> X : Halogens; F, Cl, Br, I +<br/> Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I</div> +<div class="OptionsBox"> + Atom symbols for 322 keys [ Ref 46 ]:</div> +<div class="OptionsBox"> + A : Any valid periodic table element symbol +<br/> Q : Hetro atoms; any non-C or non-H atom +<br/> X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I +<br/> Z is neither defined nor used</div> +<div class="OptionsBox"> + Bond types:</div> +<div class="OptionsBox"> + - : Single +<br/> = : Double +<br/> T : Triple +<br/> # : Triple +<br/> ~ : Single or double query bond +<br/> % : An aromatic query bond</div> +<div class="OptionsBox"> + None : Any bond type; no explicit bond specified</div> +<div class="OptionsBox"> + $ : Ring bond; $ before a bond type specifies ring bond +<br/> ! : Chain or non-ring bond; ! before a bond type specifies chain bond</div> +<div class="OptionsBox"> + @ : 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.</div> +<div class="OptionsBox"> + Aromatic: Kekule or Arom5</div> +<div class="OptionsBox"> + Kekule: Bonds in 6-membered rings with alternate single/double bonds + or perimeter bonds +<br/> Arom5: Bonds in 5-membered rings with two double bonds and a hetro + atom at the apex of the ring.</div> +<p>MACCS 166 keys [ Ref 45-47 ] are defined as follows:</p> +<div class="OptionsBox"> + Key Description</div> +<div class="OptionsBox"> + 1 ISOTOPE +<br/> 2 103 < ATOMIC NO. < 256 +<br/> 3 GROUP IVA,VA,VIA PERIODS 4-6 (Ge...) +<br/> 4 ACTINIDE +<br/> 5 GROUP IIIB,IVB (Sc...) +<br/> 6 LANTHANIDE +<br/> 7 GROUP VB,VIB,VIIB (V...) +<br/> 8 QAAA@1 +<br/> 9 GROUP VIII (Fe...) +<br/> 10 GROUP IIA (ALKALINE EARTH) +<br/> 11 4M RING +<br/> 12 GROUP IB,IIB (Cu...) +<br/> 13 ON(C)C +<br/> 14 S-S +<br/> 15 OC(O)O +<br/> 16 QAA@1 +<br/> 17 CTC +<br/> 18 GROUP IIIA (B...) +<br/> 19 7M RING +<br/> 20 SI +<br/> 21 C=C(Q)Q +<br/> 22 3M RING +<br/> 23 NC(O)O +<br/> 24 N-O +<br/> 25 NC(N)N +<br/> 26 C$=C($A)$A +<br/> 27 I +<br/> 28 QCH2Q +<br/> 29 P +<br/> 30 CQ(C)(C)A +<br/> 31 QX +<br/> 32 CSN +<br/> 33 NS +<br/> 34 CH2=A +<br/> 35 GROUP IA (ALKALI METAL) +<br/> 36 S HETEROCYCLE +<br/> 37 NC(O)N +<br/> 38 NC(C)N +<br/> 39 OS(O)O +<br/> 40 S-O +<br/> 41 CTN +<br/> 42 F +<br/> 43 QHAQH +<br/> 44 OTHER +<br/> 45 C=CN +<br/> 46 BR +<br/> 47 SAN +<br/> 48 OQ(O)O +<br/> 49 CHARGE +<br/> 50 C=C(C)C +<br/> 51 CSO +<br/> 52 NN +<br/> 53 QHAAAQH +<br/> 54 QHAAQH +<br/> 55 OSO +<br/> 56 ON(O)C +<br/> 57 O HETEROCYCLE +<br/> 58 QSQ +<br/> 59 Snot%A%A +<br/> 60 S=O +<br/> 61 AS(A)A +<br/> 62 A$A!A$A +<br/> 63 N=O +<br/> 64 A$A!S +<br/> 65 C%N +<br/> 66 CC(C)(C)A +<br/> 67 QS +<br/> 68 QHQH (&...) +<br/> 69 QQH +<br/> 70 QNQ +<br/> 71 NO +<br/> 72 OAAO +<br/> 73 S=A +<br/> 74 CH3ACH3 +<br/> 75 A!N$A +<br/> 76 C=C(A)A +<br/> 77 NAN +<br/> 78 C=N +<br/> 79 NAAN +<br/> 80 NAAAN +<br/> 81 SA(A)A +<br/> 82 ACH2QH +<br/> 83 QAAAA@1 +<br/> 84 NH2 +<br/> 85 CN(C)C +<br/> 86 CH2QCH2 +<br/> 87 X!A$A +<br/> 88 S +<br/> 89 OAAAO +<br/> 90 QHAACH2A +<br/> 91 QHAAACH2A +<br/> 92 OC(N)C +<br/> 93 QCH3 +<br/> 94 QN +<br/> 95 NAAO +<br/> 96 5M RING +<br/> 97 NAAAO +<br/> 98 QAAAAA@1 +<br/> 99 C=C +<br/> 100 ACH2N +<br/> 101 8M RING +<br/> 102 QO +<br/> 103 CL +<br/> 104 QHACH2A +<br/> 105 A$A($A)$A +<br/> 106 QA(Q)Q +<br/> 107 XA(A)A +<br/> 108 CH3AAACH2A +<br/> 109 ACH2O +<br/> 110 NCO +<br/> 111 NACH2A +<br/> 112 AA(A)(A)A +<br/> 113 Onot%A%A +<br/> 114 CH3CH2A +<br/> 115 CH3ACH2A +<br/> 116 CH3AACH2A +<br/> 117 NAO +<br/> 118 ACH2CH2A > 1 +<br/> 119 N=A +<br/> 120 HETEROCYCLIC ATOM > 1 (&...) +<br/> 121 N HETEROCYCLE +<br/> 122 AN(A)A +<br/> 123 OCO +<br/> 124 QQ +<br/> 125 AROMATIC RING > 1 +<br/> 126 A!O!A +<br/> 127 A$A!O > 1 (&...) +<br/> 128 ACH2AAACH2A +<br/> 129 ACH2AACH2A +<br/> 130 QQ > 1 (&...) +<br/> 131 QH > 1 +<br/> 132 OACH2A +<br/> 133 A$A!N +<br/> 134 X (HALOGEN) +<br/> 135 Nnot%A%A +<br/> 136 O=A > 1 +<br/> 137 HETEROCYCLE +<br/> 138 QCH2A > 1 (&...) +<br/> 139 OH +<br/> 140 O > 3 (&...) +<br/> 141 CH3 > 2 (&...) +<br/> 142 N > 1 +<br/> 143 A$A!O +<br/> 144 Anot%A%Anot%A +<br/> 145 6M RING > 1 +<br/> 146 O > 2 +<br/> 147 ACH2CH2A +<br/> 148 AQ(A)A +<br/> 149 CH3 > 1 +<br/> 150 A!A$A!A +<br/> 151 NH +<br/> 152 OC(C)C +<br/> 153 QCH2A +<br/> 154 C=O +<br/> 155 A!CH2!A +<br/> 156 NA(A)A +<br/> 157 C-O +<br/> 158 C-N +<br/> 159 O > 1 +<br/> 160 CH3 +<br/> 161 N +<br/> 162 AROMATIC +<br/> 163 6M RING +<br/> 164 O +<br/> 165 RING +<br/> 166 FRAGMENTS</div> +<p>MACCS 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ] include:</p> +<div class="OptionsBox"> + o 26 atom properties of type P, as listed in Table 1 +<br/> o 32 one-atom environments, as listed in Table 3 +<br/> o 264 atom-bond-atom combinations listed in Table 4</div> +<p>Total number of keys in three tables is : 322</p> +<p>Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In +order to keep the definition of 322 keys consistent with the published definitions, the symbol X is +used to imply "others" atoms, but it's internally mapped to symbol X as defined for 166 keys +during the generation of key values.</p> +<p>Atom properties-based keys (26):</p> +<div class="OptionsBox"> + Key Description +<br/> 1 A(AAA) or AA(A)A - atom with at least three neighbors +<br/> 2 Q - heteroatom +<br/> 3 Anot%not-A - atom involved in one or more multiple bonds, not aromatic +<br/> 4 A(AAAA) or AA(A)(A)A - atom with at least four neighbors +<br/> 5 A(QQ) or QA(Q) - atom with at least two heteroatom neighbors +<br/> 6 A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors +<br/> 7 QH - heteroatom with at least one hydrogen attached +<br/> 8 CH2(AA) or ACH2A - carbon with at least two single bonds and at least + two hydrogens attached +<br/> 9 CH3(A) or ACH3 - carbon with at least one single bond and at least three + hydrogens attached +<br/> 10 Halogen +<br/> 11 A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds +<br/> 12 AAAAAA@1 > 2 - atom is in at least two different six-membered rings +<br/> 13 A($A$A$A) or A$A($A)$A - atom has more than two ring bonds +<br/> 14 A$A!A$A - atom is at a ring/chain boundary. When a comparison is done + with another atom the path passes through the chain bond. +<br/> 15 Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. When a + comparison is done with another atom the path + passes through the aromatic bond. +<br/> 16 A!A!A - atom with more than one chain bond +<br/> 17 A!A$A!A - atom is at a ring/chain boundary. When a comparison is done + with another atom the path passes through the ring bond. +<br/> 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. +<br/> 19 HETEROCYCLE - atom is a heteroatom in a ring. +<br/> 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 +<br/> 21 rare properties: atom has a charge, is an isotope, has two or + more multiple bonds, or has a triple bond. +<br/> 22 N - nitrogen +<br/> 23 S - sulfur +<br/> 24 O - oxygen +<br/> 25 A(AA)A(A)A(AA) - atom has two neighbors, each with three or + more neighbors (including the central atom). +<br/> 26 CHACH2 - atom has two hydrocarbon (CH2) neighbors</div> +<p>Atomic environments properties-based keys (32):</p> +<div class="OptionsBox"> + Key Description +<br/> 27 C(CC) +<br/> 28 C(CCC) +<br/> 29 C(CN) +<br/> 30 C(CCN) +<br/> 31 C(NN) +<br/> 32 C(NNC) +<br/> 33 C(NNN) +<br/> 34 C(CO) +<br/> 35 C(CCO) +<br/> 36 C(NO) +<br/> 37 C(NCO) +<br/> 38 C(NNO) +<br/> 39 C(OO) +<br/> 40 C(COO) +<br/> 41 C(NOO) +<br/> 42 C(OOO) +<br/> 43 Q(CC) +<br/> 44 Q(CCC) +<br/> 45 Q(CN) +<br/> 46 Q(CCN) +<br/> 47 Q(NN) +<br/> 48 Q(CNN) +<br/> 49 Q(NNN) +<br/> 50 Q(CO) +<br/> 51 Q(CCO) +<br/> 52 Q(NO) +<br/> 53 Q(CNO) +<br/> 54 Q(NNO) +<br/> 55 Q(OO) +<br/> 56 Q(COO) +<br/> 57 Q(NOO) +<br/> 58 Q(OOO)</div> +<p>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.</p> +<p>Atom-Bond-Atom properties-based keys: (264)</p> +<div class="OptionsBox"> + Key Description +<br/> 59 C-C +<br/> 60 C-N +<br/> 61 C-O +<br/> 62 C-S +<br/> 63 C-Cl +<br/> 64 C-P +<br/> 65 C-F +<br/> 66 C-Br +<br/> 67 C-Si +<br/> 68 C-I +<br/> 69 C-X +<br/> 70 N-N +<br/> 71 N-O +<br/> 72 N-S +<br/> 73 N-Cl +<br/> 74 N-P +<br/> 75 N-F +<br/> 76 N-Br +<br/> 77 N-Si +<br/> 78 N-I +<br/> 79 N-X +<br/> 80 O-O +<br/> 81 O-S +<br/> 82 O-Cl +<br/> 83 O-P +<br/> 84 O-F +<br/> 85 O-Br +<br/> 86 O-Si +<br/> 87 O-I +<br/> 88 O-X +<br/> 89 S-S +<br/> 90 S-Cl +<br/> 91 S-P +<br/> 92 S-F +<br/> 93 S-Br +<br/> 94 S-Si +<br/> 95 S-I +<br/> 96 S-X +<br/> 97 Cl-Cl +<br/> 98 Cl-P +<br/> 99 Cl-F +<br/> 100 Cl-Br +<br/> 101 Cl-Si +<br/> 102 Cl-I +<br/> 103 Cl-X +<br/> 104 P-P +<br/> 105 P-F +<br/> 106 P-Br +<br/> 107 P-Si +<br/> 108 P-I +<br/> 109 P-X +<br/> 110 F-F +<br/> 111 F-Br +<br/> 112 F-Si +<br/> 113 F-I +<br/> 114 F-X +<br/> 115 Br-Br +<br/> 116 Br-Si +<br/> 117 Br-I +<br/> 118 Br-X +<br/> 119 Si-Si +<br/> 120 Si-I +<br/> 121 Si-X +<br/> 122 I-I +<br/> 123 I-X +<br/> 124 X-X +<br/> 125 C=C +<br/> 126 C=N +<br/> 127 C=O +<br/> 128 C=S +<br/> 129 C=Cl +<br/> 130 C=P +<br/> 131 C=F +<br/> 132 C=Br +<br/> 133 C=Si +<br/> 134 C=I +<br/> 135 C=X +<br/> 136 N=N +<br/> 137 N=O +<br/> 138 N=S +<br/> 139 N=Cl +<br/> 140 N=P +<br/> 141 N=F +<br/> 142 N=Br +<br/> 143 N=Si +<br/> 144 N=I +<br/> 145 N=X +<br/> 146 O=O +<br/> 147 O=S +<br/> 148 O=Cl +<br/> 149 O=P +<br/> 150 O=F +<br/> 151 O=Br +<br/> 152 O=Si +<br/> 153 O=I +<br/> 154 O=X +<br/> 155 S=S +<br/> 156 S=Cl +<br/> 157 S=P +<br/> 158 S=F +<br/> 159 S=Br +<br/> 160 S=Si +<br/> 161 S=I +<br/> 162 S=X +<br/> 163 Cl=Cl +<br/> 164 Cl=P +<br/> 165 Cl=F +<br/> 166 Cl=Br +<br/> 167 Cl=Si +<br/> 168 Cl=I +<br/> 169 Cl=X +<br/> 170 P=P +<br/> 171 P=F +<br/> 172 P=Br +<br/> 173 P=Si +<br/> 174 P=I +<br/> 175 P=X +<br/> 176 F=F +<br/> 177 F=Br +<br/> 178 F=Si +<br/> 179 F=I +<br/> 180 F=X +<br/> 181 Br=Br +<br/> 182 Br=Si +<br/> 183 Br=I +<br/> 184 Br=X +<br/> 185 Si=Si +<br/> 186 Si=I +<br/> 187 Si=X +<br/> 188 I=I +<br/> 189 I=X +<br/> 190 X=X +<br/> 191 C#C +<br/> 192 C#N +<br/> 193 C#O +<br/> 194 C#S +<br/> 195 C#Cl +<br/> 196 C#P +<br/> 197 C#F +<br/> 198 C#Br +<br/> 199 C#Si +<br/> 200 C#I +<br/> 201 C#X +<br/> 202 N#N +<br/> 203 N#O +<br/> 204 N#S +<br/> 205 N#Cl +<br/> 206 N#P +<br/> 207 N#F +<br/> 208 N#Br +<br/> 209 N#Si +<br/> 210 N#I +<br/> 211 N#X +<br/> 212 O#O +<br/> 213 O#S +<br/> 214 O#Cl +<br/> 215 O#P +<br/> 216 O#F +<br/> 217 O#Br +<br/> 218 O#Si +<br/> 219 O#I +<br/> 220 O#X +<br/> 221 S#S +<br/> 222 S#Cl +<br/> 223 S#P +<br/> 224 S#F +<br/> 225 S#Br +<br/> 226 S#Si +<br/> 227 S#I +<br/> 228 S#X +<br/> 229 Cl#Cl +<br/> 230 Cl#P +<br/> 231 Cl#F +<br/> 232 Cl#Br +<br/> 233 Cl#Si +<br/> 234 Cl#I +<br/> 235 Cl#X +<br/> 236 P#P +<br/> 237 P#F +<br/> 238 P#Br +<br/> 239 P#Si +<br/> 240 P#I +<br/> 241 P#X +<br/> 242 F#F +<br/> 243 F#Br +<br/> 244 F#Si +<br/> 245 F#I +<br/> 246 F#X +<br/> 247 Br#Br +<br/> 248 Br#Si +<br/> 249 Br#I +<br/> 250 Br#X +<br/> 251 Si#Si +<br/> 252 Si#I +<br/> 253 Si#X +<br/> 254 I#I +<br/> 255 I#X +<br/> 256 X#X +<br/> 257 C$C +<br/> 258 C$N +<br/> 259 C$O +<br/> 260 C$S +<br/> 261 C$Cl +<br/> 262 C$P +<br/> 263 C$F +<br/> 264 C$Br +<br/> 265 C$Si +<br/> 266 C$I +<br/> 267 C$X +<br/> 268 N$N +<br/> 269 N$O +<br/> 270 N$S +<br/> 271 N$Cl +<br/> 272 N$P +<br/> 273 N$F +<br/> 274 N$Br +<br/> 275 N$Si +<br/> 276 N$I +<br/> 277 N$X +<br/> 278 O$O +<br/> 279 O$S +<br/> 280 O$Cl +<br/> 281 O$P +<br/> 282 O$F +<br/> 283 O$Br +<br/> 284 O$Si +<br/> 285 O$I +<br/> 286 O$X +<br/> 287 S$S +<br/> 288 S$Cl +<br/> 289 S$P +<br/> 290 S$F +<br/> 291 S$Br +<br/> 292 S$Si +<br/> 293 S$I +<br/> 294 S$X +<br/> 295 Cl$Cl +<br/> 296 Cl$P +<br/> 297 Cl$F +<br/> 298 Cl$Br +<br/> 299 Cl$Si +<br/> 300 Cl$I +<br/> 301 Cl$X +<br/> 302 P$P +<br/> 303 P$F +<br/> 304 P$Br +<br/> 305 P$Si +<br/> 306 P$I +<br/> 307 P$X +<br/> 308 F$F +<br/> 309 F$Br +<br/> 310 F$Si +<br/> 311 F$I +<br/> 312 F$X +<br/> 313 Br$Br +<br/> 314 Br$Si +<br/> 315 Br$I +<br/> 316 Br$X +<br/> 317 Si$Si +<br/> 318 Si$I +<br/> 319 Si$X +<br/> 320 I$I +<br/> 321 I$X +<br/> 322 X$X</div> +</dd> +<dt><strong><a name="setsize" class="item"><strong>SetSize</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MACCSKeys->SetSize($Size);</div> +<p>Sets size of MACCS keys and returns <em>MACCSKeys</em>. Possible values: <em>166 or 322</em>.</p> +</dd> +<dt><strong><a name="settype" class="item"><strong>SetType</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MACCSKeys->SetType($Type);</div> +<p>Sets type of MACCS keys and returns <em>MACCSKeys</em>. Possible values: <em>MACCSKeysBits or +MACCSKeysCount</em>.</p> +</dd> +<dt><strong><a name="stringifymaccskeys" class="item"><strong>StringifyMACCSKeys</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $String = $MACCSKeys->StringifyMACCSKeys();</div> +<p>Returns a string containing information about <em>MACCSKeys</em> object.</p> +</dd> +</dl> +<p> +</p> +<h2>AUTHOR</h2> +<p><a href="mailto:msud@san.rr.com">Manish Sud</a></p> +<p> +</p> +<h2>SEE ALSO</h2> +<p><a href="./Fingerprints.html">Fingerprints.pm</a>, <a href="./FingerprintsStringUtil.html">FingerprintsStringUtil.pm</a>, <a href="./AtomNeighborhoodsFingerprints.html">AtomNeighborhoodsFingerprints.pm</a>,  +<a href="./AtomTypesFingerprints.html">AtomTypesFingerprints.pm</a>, <a href="./EStateIndiciesFingerprints.html">EStateIndiciesFingerprints.pm</a>, <a href="./ExtendedConnectivityFingerprints.html">ExtendedConnectivityFingerprints.pm</a>,  +<a href="./PathLengthFingerprints.html">PathLengthFingerprints.pm</a>, <a href="./TopologicalAtomPairsFingerprints.html">TopologicalAtomPairsFingerprints.pm</a>, <a href="./TopologicalAtomTripletsFingerprints.html">TopologicalAtomTripletsFingerprints.pm</a>,  +<a href="./TopologicalAtomTorsionsFingerprints.html">TopologicalAtomTorsionsFingerprints.pm</a>, <a href="./TopologicalPharmacophoreAtomPairsFingerprints.html">TopologicalPharmacophoreAtomPairsFingerprints.pm</a>,  +<a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html">TopologicalPharmacophoreAtomTripletsFingerprints.pm</a> +</p> +<p> +</p> +<h2>COPYRIGHT</h2> +<p>Copyright (C) 2015 Manish Sud. All rights reserved.</p> +<p>This file is part of MayaChemTools.</p> +<p>MayaChemTools is free software; you can redistribute it and/or modify it under +the terms of the GNU Lesser General Public License as published by the Free +Software Foundation; either version 3 of the License, or (at your option) +any later version.</p> +<p> </p><p> </p><div class="DocNav"> +<table width="100%" border=0 cellpadding=0 cellspacing=2> +<tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsVector.html" title="FingerprintsVector.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::MACCSKeys.pm</strong></td></tr> +</table> +</div> +<br /> +<center> +<img src="../../images/h2o2.png"> +</center> +</body> +</html>