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1 NAME
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2 MACCSKeys
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3
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4 SYNOPSIS
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5 use Fingerprints::MACCSKeys;
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6
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7 use Fingerprints::MACCSKeys qw(:all);
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8
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9 DESCRIPTION
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10 MACCSKeys [ Ref 45-47 ] class provides the following methods:
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11
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12 new, GenerateFingerprints, GenerateMACCSKeys, GetDescription, SetSize,
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13 SetType, StringifyMACCSKeys
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14
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15 MACCSKeys is derived from Fingerprints class which in turn is derived
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16 from ObjectProperty base class that provides methods not explicitly
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17 defined in MACCSKeys, Fingerprints or ObjectProperty classes using
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18 Perl's AUTOLOAD functionality. These methods are generated on-the-fly
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19 for a specified object property:
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20
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21 Set<PropertyName>(<PropertyValue>);
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22 $PropertyValue = Get<PropertyName>();
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23 Delete<PropertyName>();
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24
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25 For each MACCS (Molecular ACCess System) keys definition, atoms are
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26 processed to determine their membership to the key and the appropriate
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27 molecular fingerprints strings are generated. An atom can belong to
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28 multiple MACCS keys.
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29
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30 For *MACCSKeyBits* value of Type option, a fingerprint bit-vector string
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31 containing zeros and ones is generated and for *MACCSKeyCount* value, a
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32 fingerprint vector string corresponding to number of MACCS keys [ Ref
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33 45-47 ] is generated.
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34
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35 *MACCSKeyBits or MACCSKeyCount* values for Type along with two possible
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36 *166 | 322* values of Size supports generation of four different types
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37 of MACCS keys fingerprint: *MACCS166KeyBits, MACCS166KeyCount,
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38 MACCS322KeyBits, MACCS322KeyCount*.
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39
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40 The current release of MayaChemTools generates the following types of
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41 MACCS keys fingerprints bit-vector and vector strings:
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42
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43 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
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44 0000000000000000000000000000000001001000010010000000010010000000011100
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45 0100101010111100011011000100110110000011011110100110111111111111011111
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46 11111111111110111000
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47
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48 FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000
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49 000000021210210e845f8d8c60b79dffbffffd1
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50
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51 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
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52 1110011111100101111111000111101100110000000000000011100010000000000000
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53 0000000000000000000000000000000000000000000000101000000000000000000000
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54 0000000000000000000000000000000000000000000000000000000000000000000000
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55 0000000000000000000000000000000000000011000000000000000000000000000000
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56 0000000000000000000000000000000000000000
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57
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58 FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7
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59 e7af3edc000c1100000000000000500000000000000000000000000000000300000000
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60 000000000
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61
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62 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
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63 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
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64 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
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65 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
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66 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
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67 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
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68
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69 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
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70 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
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71 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
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72 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
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73 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
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74 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 ...
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75
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76 METHODS
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77 new
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78 $NewMACCSKeys = new MACCSKeys(%NamesAndValues);
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79
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80 Using specified *MACCSKeys* property names and values hash, new
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81 method creates a new object and returns a reference to newly created
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82 PathLengthFingerprints object. By default, the following properties
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83 are initialized:
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84
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85 Molecule = '';
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86 Type = ''
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87 Size = ''
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88
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89 Examples:
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90
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91 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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92 'Type' => 'MACCSKeyBits',
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93 'Size' => 166);
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94
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95 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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96 'Type' => 'MACCSKeyCount',
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97 'Size' => 166);
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98
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99 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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100 'Type' => 'MACCSKeyBit',
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101 'Size' => 322);
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102
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103 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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104 'Type' => 'MACCSKeyCount',
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105 'Size' => 322);
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106
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107 $MACCSKeys->GenerateMACCSKeys();
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108 print "$MACCSKeys\n";
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109
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110 GetDescription
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111 $Description = $MACCSKeys->GetDescription();
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112
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113 Returns a string containing description of MACCS keys fingerprints.
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114
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115 GenerateMACCSKeys or GenerateFingerprints
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116 $MACCSKeys = $MACCSKeys->GenerateMACCSKeys();
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117
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118 Generates MACCS keys fingerprints and returns *MACCSKeys*.
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119
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120 For *MACCSKeyBits* value of Type, a fingerprint bit-vector string
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121 containing zeros and ones is generated and for *MACCSKeyCount*
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122 value, a fingerprint vector string corresponding to number of MACCS
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123 keys is generated.
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124
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125 *MACCSKeyBits or MACCSKeyCount* values for Type option along with
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126 two possible *166 | 322* values of Size supports generation of four
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127 different types of MACCS keys fingerprint: *MACCS166KeyBits,
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128 MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount*.
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129
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130 Definition of MACCS keys uses the following atom and bond symbols to
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131 define atom and bond environments:
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132
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133 Atom symbols for 166 keys [ Ref 47 ]:
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134
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135 A : Any valid periodic table element symbol
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136 Q : Hetro atoms; any non-C or non-H atom
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137 X : Halogens; F, Cl, Br, I
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138 Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
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139
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140 Atom symbols for 322 keys [ Ref 46 ]:
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141
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142 A : Any valid periodic table element symbol
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143 Q : Hetro atoms; any non-C or non-H atom
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144 X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
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145 Z is neither defined nor used
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146
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147 Bond types:
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148
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149 - : Single
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150 = : Double
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151 T : Triple
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152 # : Triple
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153 ~ : Single or double query bond
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154 % : An aromatic query bond
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155
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156 None : Any bond type; no explicit bond specified
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157
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158 $ : Ring bond; $ before a bond type specifies ring bond
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159 ! : Chain or non-ring bond; ! before a bond type specifies chain bond
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160
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161 @ : A ring linkage and the number following it specifies the
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162 atoms position in the line, thus @1 means linked back to the first
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163 atom in the list.
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164
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165 Aromatic: Kekule or Arom5
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166
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167 Kekule: Bonds in 6-membered rings with alternate single/double bonds
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168 or perimeter bonds
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169 Arom5: Bonds in 5-membered rings with two double bonds and a hetro
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170 atom at the apex of the ring.
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171
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172 MACCS 166 keys [ Ref 45-47 ] are defined as follows:
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173
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174 Key Description
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175
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176 1 ISOTOPE
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177 2 103 < ATOMIC NO. < 256
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178 3 GROUP IVA,VA,VIA PERIODS 4-6 (Ge...)
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179 4 ACTINIDE
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180 5 GROUP IIIB,IVB (Sc...)
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181 6 LANTHANIDE
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182 7 GROUP VB,VIB,VIIB (V...)
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183 8 QAAA@1
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184 9 GROUP VIII (Fe...)
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185 10 GROUP IIA (ALKALINE EARTH)
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186 11 4M RING
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187 12 GROUP IB,IIB (Cu...)
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188 13 ON(C)C
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189 14 S-S
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190 15 OC(O)O
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191 16 QAA@1
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192 17 CTC
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193 18 GROUP IIIA (B...)
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194 19 7M RING
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195 20 SI
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196 21 C=C(Q)Q
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197 22 3M RING
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198 23 NC(O)O
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199 24 N-O
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200 25 NC(N)N
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201 26 C$=C($A)$A
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202 27 I
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203 28 QCH2Q
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204 29 P
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205 30 CQ(C)(C)A
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206 31 QX
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207 32 CSN
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208 33 NS
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209 34 CH2=A
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210 35 GROUP IA (ALKALI METAL)
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211 36 S HETEROCYCLE
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212 37 NC(O)N
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213 38 NC(C)N
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214 39 OS(O)O
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215 40 S-O
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216 41 CTN
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217 42 F
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218 43 QHAQH
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219 44 OTHER
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220 45 C=CN
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221 46 BR
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222 47 SAN
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223 48 OQ(O)O
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224 49 CHARGE
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225 50 C=C(C)C
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226 51 CSO
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227 52 NN
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228 53 QHAAAQH
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229 54 QHAAQH
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230 55 OSO
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231 56 ON(O)C
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232 57 O HETEROCYCLE
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233 58 QSQ
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234 59 Snot%A%A
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235 60 S=O
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236 61 AS(A)A
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237 62 A$A!A$A
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238 63 N=O
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239 64 A$A!S
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240 65 C%N
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241 66 CC(C)(C)A
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242 67 QS
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243 68 QHQH (&...)
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244 69 QQH
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245 70 QNQ
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246 71 NO
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247 72 OAAO
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248 73 S=A
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249 74 CH3ACH3
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250 75 A!N$A
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251 76 C=C(A)A
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252 77 NAN
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253 78 C=N
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254 79 NAAN
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255 80 NAAAN
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256 81 SA(A)A
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257 82 ACH2QH
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258 83 QAAAA@1
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259 84 NH2
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260 85 CN(C)C
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261 86 CH2QCH2
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262 87 X!A$A
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263 88 S
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264 89 OAAAO
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265 90 QHAACH2A
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266 91 QHAAACH2A
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267 92 OC(N)C
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268 93 QCH3
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269 94 QN
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270 95 NAAO
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271 96 5M RING
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272 97 NAAAO
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273 98 QAAAAA@1
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274 99 C=C
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275 100 ACH2N
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276 101 8M RING
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277 102 QO
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278 103 CL
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279 104 QHACH2A
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280 105 A$A($A)$A
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281 106 QA(Q)Q
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282 107 XA(A)A
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283 108 CH3AAACH2A
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284 109 ACH2O
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285 110 NCO
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286 111 NACH2A
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287 112 AA(A)(A)A
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288 113 Onot%A%A
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289 114 CH3CH2A
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290 115 CH3ACH2A
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291 116 CH3AACH2A
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292 117 NAO
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293 118 ACH2CH2A > 1
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294 119 N=A
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295 120 HETEROCYCLIC ATOM > 1 (&...)
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296 121 N HETEROCYCLE
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297 122 AN(A)A
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298 123 OCO
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299 124 QQ
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300 125 AROMATIC RING > 1
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301 126 A!O!A
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302 127 A$A!O > 1 (&...)
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303 128 ACH2AAACH2A
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304 129 ACH2AACH2A
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305 130 QQ > 1 (&...)
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306 131 QH > 1
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307 132 OACH2A
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308 133 A$A!N
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309 134 X (HALOGEN)
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310 135 Nnot%A%A
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311 136 O=A > 1
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312 137 HETEROCYCLE
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313 138 QCH2A > 1 (&...)
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314 139 OH
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315 140 O > 3 (&...)
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316 141 CH3 > 2 (&...)
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317 142 N > 1
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318 143 A$A!O
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319 144 Anot%A%Anot%A
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320 145 6M RING > 1
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321 146 O > 2
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322 147 ACH2CH2A
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323 148 AQ(A)A
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324 149 CH3 > 1
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325 150 A!A$A!A
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326 151 NH
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327 152 OC(C)C
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328 153 QCH2A
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329 154 C=O
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330 155 A!CH2!A
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331 156 NA(A)A
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332 157 C-O
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333 158 C-N
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334 159 O > 1
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335 160 CH3
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336 161 N
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337 162 AROMATIC
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338 163 6M RING
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339 164 O
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340 165 RING
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341 166 FRAGMENTS
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342
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343 MACCS 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ]
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344 include:
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345
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346 o 26 atom properties of type P, as listed in Table 1
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347 o 32 one-atom environments, as listed in Table 3
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348 o 264 atom-bond-atom combinations listed in Table 4
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349
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350 Total number of keys in three tables is : 322
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351
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352 Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to
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353 Halogens as it does for 166 keys. In order to keep the definition of
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354 322 keys consistent with the published definitions, the symbol X is
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355 used to imply "others" atoms, but it's internally mapped to symbol X
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356 as defined for 166 keys during the generation of key values.
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357
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358 Atom properties-based keys (26):
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359
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360 Key Description
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361 1 A(AAA) or AA(A)A - atom with at least three neighbors
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362 2 Q - heteroatom
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363 3 Anot%not-A - atom involved in one or more multiple bonds, not aromatic
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364 4 A(AAAA) or AA(A)(A)A - atom with at least four neighbors
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365 5 A(QQ) or QA(Q) - atom with at least two heteroatom neighbors
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366 6 A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors
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367 7 QH - heteroatom with at least one hydrogen attached
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368 8 CH2(AA) or ACH2A - carbon with at least two single bonds and at least
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369 two hydrogens attached
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370 9 CH3(A) or ACH3 - carbon with at least one single bond and at least three
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371 hydrogens attached
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372 10 Halogen
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373 11 A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds
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374 12 AAAAAA@1 > 2 - atom is in at least two different six-membered rings
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375 13 A($A$A$A) or A$A($A)$A - atom has more than two ring bonds
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376 14 A$A!A$A - atom is at a ring/chain boundary. When a comparison is done
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377 with another atom the path passes through the chain bond.
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378 15 Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. When a
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379 comparison is done with another atom the path
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380 passes through the aromatic bond.
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381 16 A!A!A - atom with more than one chain bond
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382 17 A!A$A!A - atom is at a ring/chain boundary. When a comparison is done
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383 with another atom the path passes through the ring bond.
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384 18 A%Anot%A%A - atom is at an aromatic/nonaromatic boundary. When a
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385 comparison is done with another atom the
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386 path passes through the nonaromatic bond.
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387 19 HETEROCYCLE - atom is a heteroatom in a ring.
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388 20 rare properties: atom with five or more neighbors, atom in
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389 four or more rings, or atom types other than
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390 H, C, N, O, S, F, Cl, Br, or I
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391 21 rare properties: atom has a charge, is an isotope, has two or
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392 more multiple bonds, or has a triple bond.
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393 22 N - nitrogen
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394 23 S - sulfur
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395 24 O - oxygen
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396 25 A(AA)A(A)A(AA) - atom has two neighbors, each with three or
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397 more neighbors (including the central atom).
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398 26 CHACH2 - atom has two hydrocarbon (CH2) neighbors
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399
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400 Atomic environments properties-based keys (32):
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401
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402 Key Description
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403 27 C(CC)
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404 28 C(CCC)
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405 29 C(CN)
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406 30 C(CCN)
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407 31 C(NN)
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|
|
408 32 C(NNC)
|
|
|
409 33 C(NNN)
|
|
|
410 34 C(CO)
|
|
|
411 35 C(CCO)
|
|
|
412 36 C(NO)
|
|
|
413 37 C(NCO)
|
|
|
414 38 C(NNO)
|
|
|
415 39 C(OO)
|
|
|
416 40 C(COO)
|
|
|
417 41 C(NOO)
|
|
|
418 42 C(OOO)
|
|
|
419 43 Q(CC)
|
|
|
420 44 Q(CCC)
|
|
|
421 45 Q(CN)
|
|
|
422 46 Q(CCN)
|
|
|
423 47 Q(NN)
|
|
|
424 48 Q(CNN)
|
|
|
425 49 Q(NNN)
|
|
|
426 50 Q(CO)
|
|
|
427 51 Q(CCO)
|
|
|
428 52 Q(NO)
|
|
|
429 53 Q(CNO)
|
|
|
430 54 Q(NNO)
|
|
|
431 55 Q(OO)
|
|
|
432 56 Q(COO)
|
|
|
433 57 Q(NOO)
|
|
|
434 58 Q(OOO)
|
|
|
435
|
|
|
436 Note: The first symbol is the central atom, with atoms bonded to the
|
|
|
437 central atom listed in parentheses. Q is any non-C, non-H atom. If
|
|
|
438 only two atoms are in parentheses, there is no implication
|
|
|
439 concerning the other atoms bonded to the central atom.
|
|
|
440
|
|
|
441 Atom-Bond-Atom properties-based keys: (264)
|
|
|
442
|
|
|
443 Key Description
|
|
|
444 59 C-C
|
|
|
445 60 C-N
|
|
|
446 61 C-O
|
|
|
447 62 C-S
|
|
|
448 63 C-Cl
|
|
|
449 64 C-P
|
|
|
450 65 C-F
|
|
|
451 66 C-Br
|
|
|
452 67 C-Si
|
|
|
453 68 C-I
|
|
|
454 69 C-X
|
|
|
455 70 N-N
|
|
|
456 71 N-O
|
|
|
457 72 N-S
|
|
|
458 73 N-Cl
|
|
|
459 74 N-P
|
|
|
460 75 N-F
|
|
|
461 76 N-Br
|
|
|
462 77 N-Si
|
|
|
463 78 N-I
|
|
|
464 79 N-X
|
|
|
465 80 O-O
|
|
|
466 81 O-S
|
|
|
467 82 O-Cl
|
|
|
468 83 O-P
|
|
|
469 84 O-F
|
|
|
470 85 O-Br
|
|
|
471 86 O-Si
|
|
|
472 87 O-I
|
|
|
473 88 O-X
|
|
|
474 89 S-S
|
|
|
475 90 S-Cl
|
|
|
476 91 S-P
|
|
|
477 92 S-F
|
|
|
478 93 S-Br
|
|
|
479 94 S-Si
|
|
|
480 95 S-I
|
|
|
481 96 S-X
|
|
|
482 97 Cl-Cl
|
|
|
483 98 Cl-P
|
|
|
484 99 Cl-F
|
|
|
485 100 Cl-Br
|
|
|
486 101 Cl-Si
|
|
|
487 102 Cl-I
|
|
|
488 103 Cl-X
|
|
|
489 104 P-P
|
|
|
490 105 P-F
|
|
|
491 106 P-Br
|
|
|
492 107 P-Si
|
|
|
493 108 P-I
|
|
|
494 109 P-X
|
|
|
495 110 F-F
|
|
|
496 111 F-Br
|
|
|
497 112 F-Si
|
|
|
498 113 F-I
|
|
|
499 114 F-X
|
|
|
500 115 Br-Br
|
|
|
501 116 Br-Si
|
|
|
502 117 Br-I
|
|
|
503 118 Br-X
|
|
|
504 119 Si-Si
|
|
|
505 120 Si-I
|
|
|
506 121 Si-X
|
|
|
507 122 I-I
|
|
|
508 123 I-X
|
|
|
509 124 X-X
|
|
|
510 125 C=C
|
|
|
511 126 C=N
|
|
|
512 127 C=O
|
|
|
513 128 C=S
|
|
|
514 129 C=Cl
|
|
|
515 130 C=P
|
|
|
516 131 C=F
|
|
|
517 132 C=Br
|
|
|
518 133 C=Si
|
|
|
519 134 C=I
|
|
|
520 135 C=X
|
|
|
521 136 N=N
|
|
|
522 137 N=O
|
|
|
523 138 N=S
|
|
|
524 139 N=Cl
|
|
|
525 140 N=P
|
|
|
526 141 N=F
|
|
|
527 142 N=Br
|
|
|
528 143 N=Si
|
|
|
529 144 N=I
|
|
|
530 145 N=X
|
|
|
531 146 O=O
|
|
|
532 147 O=S
|
|
|
533 148 O=Cl
|
|
|
534 149 O=P
|
|
|
535 150 O=F
|
|
|
536 151 O=Br
|
|
|
537 152 O=Si
|
|
|
538 153 O=I
|
|
|
539 154 O=X
|
|
|
540 155 S=S
|
|
|
541 156 S=Cl
|
|
|
542 157 S=P
|
|
|
543 158 S=F
|
|
|
544 159 S=Br
|
|
|
545 160 S=Si
|
|
|
546 161 S=I
|
|
|
547 162 S=X
|
|
|
548 163 Cl=Cl
|
|
|
549 164 Cl=P
|
|
|
550 165 Cl=F
|
|
|
551 166 Cl=Br
|
|
|
552 167 Cl=Si
|
|
|
553 168 Cl=I
|
|
|
554 169 Cl=X
|
|
|
555 170 P=P
|
|
|
556 171 P=F
|
|
|
557 172 P=Br
|
|
|
558 173 P=Si
|
|
|
559 174 P=I
|
|
|
560 175 P=X
|
|
|
561 176 F=F
|
|
|
562 177 F=Br
|
|
|
563 178 F=Si
|
|
|
564 179 F=I
|
|
|
565 180 F=X
|
|
|
566 181 Br=Br
|
|
|
567 182 Br=Si
|
|
|
568 183 Br=I
|
|
|
569 184 Br=X
|
|
|
570 185 Si=Si
|
|
|
571 186 Si=I
|
|
|
572 187 Si=X
|
|
|
573 188 I=I
|
|
|
574 189 I=X
|
|
|
575 190 X=X
|
|
|
576 191 C#C
|
|
|
577 192 C#N
|
|
|
578 193 C#O
|
|
|
579 194 C#S
|
|
|
580 195 C#Cl
|
|
|
581 196 C#P
|
|
|
582 197 C#F
|
|
|
583 198 C#Br
|
|
|
584 199 C#Si
|
|
|
585 200 C#I
|
|
|
586 201 C#X
|
|
|
587 202 N#N
|
|
|
588 203 N#O
|
|
|
589 204 N#S
|
|
|
590 205 N#Cl
|
|
|
591 206 N#P
|
|
|
592 207 N#F
|
|
|
593 208 N#Br
|
|
|
594 209 N#Si
|
|
|
595 210 N#I
|
|
|
596 211 N#X
|
|
|
597 212 O#O
|
|
|
598 213 O#S
|
|
|
599 214 O#Cl
|
|
|
600 215 O#P
|
|
|
601 216 O#F
|
|
|
602 217 O#Br
|
|
|
603 218 O#Si
|
|
|
604 219 O#I
|
|
|
605 220 O#X
|
|
|
606 221 S#S
|
|
|
607 222 S#Cl
|
|
|
608 223 S#P
|
|
|
609 224 S#F
|
|
|
610 225 S#Br
|
|
|
611 226 S#Si
|
|
|
612 227 S#I
|
|
|
613 228 S#X
|
|
|
614 229 Cl#Cl
|
|
|
615 230 Cl#P
|
|
|
616 231 Cl#F
|
|
|
617 232 Cl#Br
|
|
|
618 233 Cl#Si
|
|
|
619 234 Cl#I
|
|
|
620 235 Cl#X
|
|
|
621 236 P#P
|
|
|
622 237 P#F
|
|
|
623 238 P#Br
|
|
|
624 239 P#Si
|
|
|
625 240 P#I
|
|
|
626 241 P#X
|
|
|
627 242 F#F
|
|
|
628 243 F#Br
|
|
|
629 244 F#Si
|
|
|
630 245 F#I
|
|
|
631 246 F#X
|
|
|
632 247 Br#Br
|
|
|
633 248 Br#Si
|
|
|
634 249 Br#I
|
|
|
635 250 Br#X
|
|
|
636 251 Si#Si
|
|
|
637 252 Si#I
|
|
|
638 253 Si#X
|
|
|
639 254 I#I
|
|
|
640 255 I#X
|
|
|
641 256 X#X
|
|
|
642 257 C$C
|
|
|
643 258 C$N
|
|
|
644 259 C$O
|
|
|
645 260 C$S
|
|
|
646 261 C$Cl
|
|
|
647 262 C$P
|
|
|
648 263 C$F
|
|
|
649 264 C$Br
|
|
|
650 265 C$Si
|
|
|
651 266 C$I
|
|
|
652 267 C$X
|
|
|
653 268 N$N
|
|
|
654 269 N$O
|
|
|
655 270 N$S
|
|
|
656 271 N$Cl
|
|
|
657 272 N$P
|
|
|
658 273 N$F
|
|
|
659 274 N$Br
|
|
|
660 275 N$Si
|
|
|
661 276 N$I
|
|
|
662 277 N$X
|
|
|
663 278 O$O
|
|
|
664 279 O$S
|
|
|
665 280 O$Cl
|
|
|
666 281 O$P
|
|
|
667 282 O$F
|
|
|
668 283 O$Br
|
|
|
669 284 O$Si
|
|
|
670 285 O$I
|
|
|
671 286 O$X
|
|
|
672 287 S$S
|
|
|
673 288 S$Cl
|
|
|
674 289 S$P
|
|
|
675 290 S$F
|
|
|
676 291 S$Br
|
|
|
677 292 S$Si
|
|
|
678 293 S$I
|
|
|
679 294 S$X
|
|
|
680 295 Cl$Cl
|
|
|
681 296 Cl$P
|
|
|
682 297 Cl$F
|
|
|
683 298 Cl$Br
|
|
|
684 299 Cl$Si
|
|
|
685 300 Cl$I
|
|
|
686 301 Cl$X
|
|
|
687 302 P$P
|
|
|
688 303 P$F
|
|
|
689 304 P$Br
|
|
|
690 305 P$Si
|
|
|
691 306 P$I
|
|
|
692 307 P$X
|
|
|
693 308 F$F
|
|
|
694 309 F$Br
|
|
|
695 310 F$Si
|
|
|
696 311 F$I
|
|
|
697 312 F$X
|
|
|
698 313 Br$Br
|
|
|
699 314 Br$Si
|
|
|
700 315 Br$I
|
|
|
701 316 Br$X
|
|
|
702 317 Si$Si
|
|
|
703 318 Si$I
|
|
|
704 319 Si$X
|
|
|
705 320 I$I
|
|
|
706 321 I$X
|
|
|
707 322 X$X
|
|
|
708
|
|
|
709 SetSize
|
|
|
710 $MACCSKeys->SetSize($Size);
|
|
|
711
|
|
|
712 Sets size of MACCS keys and returns *MACCSKeys*. Possible values:
|
|
|
713 *166 or 322*.
|
|
|
714
|
|
|
715 SetType
|
|
|
716 $MACCSKeys->SetType($Type);
|
|
|
717
|
|
|
718 Sets type of MACCS keys and returns *MACCSKeys*. Possible values:
|
|
|
719 *MACCSKeysBits or MACCSKeysCount*.
|
|
|
720
|
|
|
721 StringifyMACCSKeys
|
|
|
722 $String = $MACCSKeys->StringifyMACCSKeys();
|
|
|
723
|
|
|
724 Returns a string containing information about *MACCSKeys* object.
|
|
|
725
|
|
|
726 AUTHOR
|
|
|
727 Manish Sud <msud@san.rr.com>
|
|
|
728
|
|
|
729 SEE ALSO
|
|
|
730 Fingerprints.pm, FingerprintsStringUtil.pm,
|
|
|
731 AtomNeighborhoodsFingerprints.pm, AtomTypesFingerprints.pm,
|
|
|
732 EStateIndiciesFingerprints.pm, ExtendedConnectivityFingerprints.pm,
|
|
|
733 PathLengthFingerprints.pm, TopologicalAtomPairsFingerprints.pm,
|
|
|
734 TopologicalAtomTripletsFingerprints.pm,
|
|
|
735 TopologicalAtomTorsionsFingerprints.pm,
|
|
|
736 TopologicalPharmacophoreAtomPairsFingerprints.pm,
|
|
|
737 TopologicalPharmacophoreAtomTripletsFingerprints.pm
|
|
|
738
|
|
|
739 COPYRIGHT
|
|
|
740 Copyright (C) 2015 Manish Sud. All rights reserved.
|
|
|
741
|
|
|
742 This file is part of MayaChemTools.
|
|
|
743
|
|
|
744 MayaChemTools is free software; you can redistribute it and/or modify it
|
|
|
745 under the terms of the GNU Lesser General Public License as published by
|
|
|
746 the Free Software Foundation; either version 3 of the License, or (at
|
|
|
747 your option) any later version.
|
|
|
748
|
