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124 .\" ========================================================================
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125 .\"
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126 .IX Title "MOLECULARCOMPLEXITYDESCRIPTORS 1"
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127 .TH MOLECULARCOMPLEXITYDESCRIPTORS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
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128 .\" For nroff, turn off justification. Always turn off hyphenation; it makes
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129 .\" way too many mistakes in technical documents.
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130 .if n .ad l
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131 .nh
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132 .SH "NAME"
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133 MolecularComplexityDescriptors
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134 .SH "SYNOPSIS"
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135 .IX Header "SYNOPSIS"
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136 use MolecularDescriptors::MolecularComplexityDescriptors;
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137 .PP
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138 use MolecularDescriptors::MolecularComplexityDescriptors qw(:all);
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139 .SH "DESCRIPTION"
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140 .IX Header "DESCRIPTION"
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141 \&\fBMolecularComplexityDescriptors\fR class provides the following methods:
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142 .PP
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143 new, GenerateDescriptors, GetDescriptorNames,
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144 GetMolecularComplexityTypeAbbreviation, MACCSKeysSize, SetAtomIdentifierType,
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145 SetAtomicInvariantsToUse, SetDistanceBinSize, SetFunctionalClassesToUse,
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146 SetMaxDistance, SetMaxPathLength, SetMinDistance, SetMinPathLength,
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147 SetMolecularComplexityType, SetNeighborhoodRadius, SetNormalizationMethodology,
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148 StringifyMolecularComplexityDescriptors
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149 .PP
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150 \&\fBMolecularComplexityDescriptors\fR is derived from \fBMolecularDescriptors\fR class which in turn
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151 is derived from \fBObjectProperty\fR base class that provides methods not explicitly defined
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152 in \fBMolecularComplexityDescriptors\fR, \fBMolecularDescriptors\fR or \fBObjectProperty\fR classes using Perl's
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153 \&\s-1AUTOLOAD\s0 functionality. These methods are generated on-the-fly for a specified object property:
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154 .PP
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155 .Vb 3
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156 \& Set<PropertyName>(<PropertyValue>);
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157 \& $PropertyValue = Get<PropertyName>();
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158 \& Delete<PropertyName>();
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159 .Ve
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160 .PP
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161 The current release of MayaChemTools supports calculation of molecular complexity using
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162 \&\fIMolecularComplexityType\fR parameter corresponding to number of bits-set or unique
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163 keys [ Ref 117\-119 ] in molecular fingerprints. The valid values for \fIMolecularComplexityType\fR
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164 are:
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165 .PP
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166 .Vb 9
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167 \& AtomTypesFingerprints
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168 \& ExtendedConnectivityFingerprints
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169 \& MACCSKeys
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170 \& PathLengthFingerprints
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171 \& TopologicalAtomPairsFingerprints
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172 \& TopologicalAtomTripletsFingerprints
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173 \& TopologicalAtomTorsionsFingerprints
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174 \& TopologicalPharmacophoreAtomPairsFingerprints
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175 \& TopologicalPharmacophoreAtomTripletsFingerprints
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176 .Ve
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177 .PP
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178 Default value for \fIMolecularComplexityType\fR: \fIMACCSKeys\fR.
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179 .PP
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180 \&\fIAtomIdentifierType\fR parameter name corresponds to atom types used during generation of
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181 fingerprints. The valid values for \fIAtomIdentifierType\fR are: \fIAtomicInvariantsAtomTypes,
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182 DREIDINGAtomTypes, EStateAtomTypes, FunctionalClassAtomTypes, MMFF94AtomTypes,
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183 SLogPAtomTypes, SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes\fR. \fIAtomicInvariantsAtomTypes\fR
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184 is not supported for following values of \fIMolecularComplexityType\fR: \fIMACCSKeys,
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185 TopologicalPharmacophoreAtomPairsFingerprints, TopologicalPharmacophoreAtomTripletsFingerprints\fR.
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186 \&\fIFunctionalClassAtomTypes\fR is the only valid value of \fIAtomIdentifierType\fR for topological
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187 pharmacophore fingerprints.
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188 .PP
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189 Default value for \fIAtomIdentifierType\fR: \fIAtomicInvariantsAtomTypes\fR for all fingerprints;
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190 \&\fIFunctionalClassAtomTypes\fR for topological pharmacophore fingerprints.
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191 .PP
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192 \&\fIAtomicInvariantsToUse\fR parameter name and values are used during \fIAtomicInvariantsAtomTypes\fR
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193 value of parameter \fIAtomIdentifierType\fR. It's a list of space separated valid atomic invariant atom types.
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194 .PP
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195 Possible values for atomic invariants are: \fI\s-1AS\s0, X, \s-1BO\s0, \s-1LBO\s0, \s-1SB\s0, \s-1DB\s0, \s-1TB\s0, H, Ar, \s-1RA\s0, \s-1FC\s0, \s-1MN\s0, \s-1SM\s0\fR.
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196 Default value for \fIAtomicInvariantsToUse\fR parameter are set differently for different fingerprints
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197 using \fIMolecularComplexityType\fR parameter as shown below:
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198 .PP
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199 .Vb 1
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200 \& MolecularComplexityType AtomicInvariantsToUse
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201 \&
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202 \& AtomTypesFingerprints AS X BO H FC
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203 \& TopologicalAtomPairsFingerprints AS X BO H FC
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204 \& TopologicalAtomTripletsFingerprints AS X BO H FC
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205 \& TopologicalAtomTorsionsFingerprints AS X BO H FC
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206 \&
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207 \& ExtendedConnectivityFingerprints AS X BO H FC MN
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208 \& PathLengthFingerprints AS
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209 .Ve
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210 .PP
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211 \&\fIFunctionalClassesToUse\fR parameter name and values are used during \fIFunctionalClassAtomTypes\fR
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212 value of parameter \fIAtomIdentifierType\fR. It's a list of space separated valid atomic invariant atom types.
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213 .PP
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214 Possible values for atom functional classes are: \fIAr, \s-1CA\s0, H, \s-1HBA\s0, \s-1HBD\s0, Hal, \s-1NI\s0, \s-1PI\s0, \s-1RA\s0\fR.
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215 .PP
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216 Default value for \fIFunctionalClassesToUse\fR parameter is set to:
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217 .PP
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218 .Vb 1
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219 \& HBD HBA PI NI Ar Hal
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220 .Ve
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221 .PP
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222 for all fingerprints except for the following two \fIMolecularComplexityType\fR fingerints:
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223 .PP
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224 .Vb 1
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225 \& MolecularComplexityType FunctionalClassesToUse
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226 \&
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227 \& TopologicalPharmacophoreAtomPairsFingerprints HBD HBA P, NI H
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228 \& TopologicalPharmacophoreAtomTripletsFingerprints HBD HBA PI NI H Ar
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229 .Ve
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230 .PP
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231 \&\fIMACCSKeysSize\fR parameter name is only used during \fIMACCSKeys\fR value of
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232 \&\fIMolecularComplexityType\fR and corresponds to size of \s-1MACCS\s0 key set. Possible
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233 values: \fI166 or 322\fR. Default value: \fI166\fR.
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234 .PP
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235 \&\fINeighborhoodRadius\fR parameter name is only used during \fIExtendedConnectivityFingerprints\fR
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236 value of \fIMolecularComplexityType\fR and corresponds to atomic neighborhoods radius for
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237 generating extended connectivity fingerprints. Possible values: positive integer. Default value:
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238 \&\fI2\fR.
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239 .PP
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240 \&\fIMinPathLength\fR and \fIMaxPathLength\fR parameters are only used during \fIPathLengthFingerprints\fR
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241 value of \fIMolecularComplexityType\fR and correspond to minimum and maximum path lengths to use
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242 for generating path length fingerprints. Possible values: positive integers. Default value: \fIMinPathLength \- 1\fR;
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243 \&\fIMaxPathLength \- 8\fR.
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244 .PP
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245 \&\fIUseBondSymbols\fR parameter is only used during \fIPathLengthFingerprints\fR value of
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246 \&\fIMolecularComplexityType\fR and indicates whether bond symbols are included in atom path
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247 strings used to generate path length fingerprints. Possible value: \fIYes or No\fR. Default value:
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248 \&\fIYes\fR.
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249 .PP
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250 \&\fIMinDistance\fR and \fIMaxDistance\fR parameters are only used during \fITopologicalAtomPairsFingerprints\fR
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251 and \fITopologicalAtomTripletsFingerprints\fR values of \fIMolecularComplexityType\fR and correspond to
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252 minimum and maximum bond distance between atom pairs during topological pharmacophore fingerprints.
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253 Possible values: positive integers. Default value: \fIMinDistance \- 1\fR; \fIMaxDistance \- 10\fR.
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254 .PP
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255 \&\fIUseTriangleInequality\fR parameter is used during these values for \fIMolecularComplexityType\fR:
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256 \&\fITopologicalAtomTripletsFingerprints\fR and \fITopologicalPharmacophoreAtomTripletsFingerprints\fR.
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257 Possible values: \fIYes or No\fR. It determines wheter to apply triangle inequality to distance triplets.
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258 Default value: \fITopologicalAtomTripletsFingerprints \- No\fR;
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259 \&\fITopologicalPharmacophoreAtomTripletsFingerprints \- Yes\fR.
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260 .PP
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261 \&\fIDistanceBinSize\fR parameter is used during \fITopologicalPharmacophoreAtomTripletsFingerprints\fR
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262 value of \fIMolecularComplexityType\fR and corresponds to distance bin size used for binning
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263 distances during generation of topological pharmacophore atom triplets fingerprints. Possible
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264 value: positive integer. Default value: \fI2\fR.
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265 .PP
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266 \&\fINormalizationMethodology\fR is only used for these values for \fIMolecularComplexityType\fR:
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267 \&\fIExtendedConnectivityFingerprints\fR, \fITopologicalPharmacophoreAtomPairsFingerprints\fR
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268 and \fITopologicalPharmacophoreAtomTripletsFingerprints\fR. It corresponds to normalization
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269 methodology to use for scaling the number of bits-set or unique keys during generation of
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270 fingerprints. Possible values during \fIExtendedConnectivityFingerprints\fR: \fINone or
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271 ByHeavyAtomsCount\fR; Default value: \fINone\fR. Possible values during topological
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272 pharmacophore atom pairs and triplets fingerprints: \fINone or ByPossibleKeysCount\fR;
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273 Default value: \fINone\fR. \fIByPossibleKeysCount\fR corresponds to total number of
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274 possible topological pharmacophore atom pairs or triplets in a molecule.
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275 .SS "\s-1METHODS\s0"
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276 .IX Subsection "METHODS"
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277 .IP "\fBnew\fR" 4
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278 .IX Item "new"
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279 .Vb 3
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280 \& $NewMolecularComplexityDescriptors = new MolecularDescriptors::
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281 \& MolecularComplexityDescriptors(
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282 \& %NamesAndValues);
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283 .Ve
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284 .Sp
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285 Using specified \fIMolecularComplexityDescriptors\fR property names and values hash, \fBnew\fR
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286 method creates a new object and returns a reference to newly created \fBMolecularComplexityDescriptors\fR
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287 object. By default, the following properties are initialized:
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288 .Sp
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289 .Vb 10
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290 \& Molecule = \*(Aq\*(Aq
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291 \& Type = \*(AqMolecularComplexity\*(Aq
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292 \& MolecularComplexityType = \*(AqMACCSKeys\*(Aq
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293 \& AtomIdentifierType = \*(Aq\*(Aq
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294 \& MACCSKeysSize = 166
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295 \& NeighborhoodRadius = 2
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296 \& MinPathLength = 1
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297 \& MaxPathLength = 8
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298 \& UseBondSymbols = 1
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299 \& MinDistance = 1
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300 \& MaxDistance = 10
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301 \& UseTriangleInequality = \*(Aq\*(Aq
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302 \& DistanceBinSize = 2
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303 \& NormalizationMethodology = \*(AqNone\*(Aq
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304 \& @DescriptorNames = (\*(AqMolecularComplexity\*(Aq)
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305 \& @DescriptorValues = (\*(AqNone\*(Aq)
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306 .Ve
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307 .Sp
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308 Examples:
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309 .Sp
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310 .Vb 3
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311 \& $MolecularComplexityDescriptors = new MolecularDescriptors::
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312 \& MolecularComplexityDescriptors(
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313 \& \*(AqMolecule\*(Aq => $Molecule);
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314 \&
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315 \& $MolecularComplexityDescriptors = new MolecularDescriptors::
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316 \& MolecularComplexityDescriptors();
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317 \&
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318 \& $MolecularComplexityDescriptors\->SetMolecule($Molecule);
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319 \& $MolecularComplexityDescriptors\->GenerateDescriptors();
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320 \& print "MolecularComplexityDescriptors: $MolecularComplexityDescriptors\en";
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321 .Ve
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322 .IP "\fBGenerateDescriptors\fR" 4
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323 .IX Item "GenerateDescriptors"
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324 .Vb 1
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325 \& $MolecularComplexityDescriptors\->GenerateDescriptors();
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326 .Ve
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327 .Sp
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328 Calculates MolecularComplexity value for a molecule and returns \fIMolecularComplexityDescriptors\fR.
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329 .IP "\fBGetDescriptorNames\fR" 4
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330 .IX Item "GetDescriptorNames"
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331 .Vb 3
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332 \& @DescriptorNames = $MolecularComplexityDescriptors\->GetDescriptorNames();
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333 \& @DescriptorNames = MolecularDescriptors::MolecularComplexityDescriptors::
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334 \& GetDescriptorNames();
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335 .Ve
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336 .Sp
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337 Returns all available descriptor names as an array.
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338 .IP "\fBGetMolecularComplexityTypeAbbreviation\fR" 4
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339 .IX Item "GetMolecularComplexityTypeAbbreviation"
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340 .Vb 4
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341 \& $Abbrev = $MolecularComplexityDescriptors\->
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342 \& GetMolecularComplexityTypeAbbreviation();
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343 \& $Abbrev = MolecularDescriptors::MolecularComplexityDescriptors::
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344 \& GetMolecularComplexityTypeAbbreviation($ComplexityType);
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345 .Ve
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346 .Sp
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347 Returns abbreviation for a specified molecular complexity type or corresponding to
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348 \&\fIMolecularComplexityDescriptors\fR object.
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349 .IP "\fBSetMACCSKeysSize\fR" 4
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350 .IX Item "SetMACCSKeysSize"
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351 .Vb 1
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352 \& $MolecularComplexityDescriptors\->MACCSKeysSize($Size);
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353 .Ve
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354 .Sp
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355 Sets \s-1MACCS\s0 keys size and returns \fIMolecularComplexityDescriptors\fR.
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356 .IP "\fBSetAtomIdentifierType\fR" 4
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357 .IX Item "SetAtomIdentifierType"
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358 .Vb 1
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359 \& $MolecularComplexityDescriptors\->SetAtomIdentifierType($IdentifierType);
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360 .Ve
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361 .Sp
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362 Sets atom \fIIdentifierType\fR to use during fingerprints generation corresponding to
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363 \&\fIMolecularComplexityType\fR and returns \fIMolecularComplexityDescriptors\fR.
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364 .Sp
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365 Possible values: \fIAtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes,
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366 FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, SYBYLAtomTypes,
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367 TPSAAtomTypes, UFFAtomTypes\fR.
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368 .IP "\fBSetAtomicInvariantsToUse\fR" 4
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369 .IX Item "SetAtomicInvariantsToUse"
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370 .Vb 2
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371 \& $MolecularComplexityDescriptors\->SetAtomicInvariantsToUse($ValuesRef);
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372 \& $MolecularComplexityDescriptors\->SetAtomicInvariantsToUse(@Values);
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373 .Ve
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374 .Sp
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375 Sets atomic invariants to use during \fIAtomicInvariantsAtomTypes\fR value of \fIAtomIdentifierType\fR
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376 for fingerprints generation and returns \fIMolecularComplexityDescriptors\fR.
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377 .Sp
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378 Possible values for atomic invariants are: \fI\s-1AS\s0, X, \s-1BO\s0, \s-1LBO\s0, \s-1SB\s0, \s-1DB\s0, \s-1TB\s0,
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379 H, Ar, \s-1RA\s0, \s-1FC\s0, \s-1MN\s0, \s-1SM\s0\fR. Default value [ Ref 24 ]: \fI\s-1AS\s0,X,BO,H,FC,MN\fR.
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380 .Sp
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381 The atomic invariants abbreviations correspond to:
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382 .Sp
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383 .Vb 1
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384 \& AS = Atom symbol corresponding to element symbol
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385 \&
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386 \& X<n> = Number of non\-hydrogen atom neighbors or heavy atoms
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387 \& BO<n> = Sum of bond orders to non\-hydrogen atom neighbors or heavy atoms
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388 \& LBO<n> = Largest bond order of non\-hydrogen atom neighbors or heavy atoms
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389 \& SB<n> = Number of single bonds to non\-hydrogen atom neighbors or heavy atoms
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390 \& DB<n> = Number of double bonds to non\-hydrogen atom neighbors or heavy atoms
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391 \& TB<n> = Number of triple bonds to non\-hydrogen atom neighbors or heavy atoms
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392 \& H<n> = Number of implicit and explicit hydrogens for atom
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393 \& Ar = Aromatic annotation indicating whether atom is aromatic
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394 \& RA = Ring atom annotation indicating whether atom is a ring
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395 \& FC<+n/\-n> = Formal charge assigned to atom
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396 \& MN<n> = Mass number indicating isotope other than most abundant isotope
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397 \& SM<n> = Spin multiplicity of atom. Possible values: 1 (singlet), 2 (doublet) or
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398 \& 3 (triplet)
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399 .Ve
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400 .Sp
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401 Atom type generated by AtomTypes::AtomicInvariantsAtomTypes class corresponds to:
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402 .Sp
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403 .Vb 1
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404 \& AS.X<n>.BO<n>.LBO<n>.<SB><n>.<DB><n>.<TB><n>.H<n>.Ar.RA.FC<+n/\-n>.MN<n>.SM<n>
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405 .Ve
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406 .Sp
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407 Except for \s-1AS\s0 which is a required atomic invariant in atom types, all other atomic invariants are
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408 optional. Atom type specification doesn't include atomic invariants with zero or undefined values.
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409 .Sp
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410 In addition to usage of abbreviations for specifying atomic invariants, the following descriptive words
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411 are also allowed:
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412 .Sp
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413 .Vb 12
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414 \& X : NumOfNonHydrogenAtomNeighbors or NumOfHeavyAtomNeighbors
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415 \& BO : SumOfBondOrdersToNonHydrogenAtoms or SumOfBondOrdersToHeavyAtoms
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416 \& LBO : LargestBondOrderToNonHydrogenAtoms or LargestBondOrderToHeavyAtoms
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417 \& SB : NumOfSingleBondsToNonHydrogenAtoms or NumOfSingleBondsToHeavyAtoms
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418 \& DB : NumOfDoubleBondsToNonHydrogenAtoms or NumOfDoubleBondsToHeavyAtoms
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419 \& TB : NumOfTripleBondsToNonHydrogenAtoms or NumOfTripleBondsToHeavyAtoms
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420 \& H : NumOfImplicitAndExplicitHydrogens
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421 \& Ar : Aromatic
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422 \& RA : RingAtom
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423 \& FC : FormalCharge
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424 \& MN : MassNumber
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425 \& SM : SpinMultiplicity
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426 .Ve
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427 .Sp
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428 \&\fIAtomTypes::AtomicInvariantsAtomTypes\fR module is used to assign atomic invariant
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429 atom types.
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430 .IP "\fBSetDistanceBinSize\fR" 4
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431 .IX Item "SetDistanceBinSize"
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432 .Vb 1
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433 \& $MolecularComplexityDescriptors\->SetDistanceBinSize($BinSize);
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434 .Ve
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435 .Sp
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436 Sets distance bin size used to bin distances between atom pairs in atom triplets for
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437 topological pharmacophore atom triplets fingerprints generation and returns
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438 \&\fIMolecularComplexityDescriptors\fR.
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439 .IP "\fBSetFunctionalClassesToUse\fR" 4
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440 .IX Item "SetFunctionalClassesToUse"
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441 .Vb 2
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442 \& $MolecularComplexityDescriptors\->SetFunctionalClassesToUse($ValuesRef);
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443 \& $MolecularComplexityDescriptors\->SetFunctionalClassesToUse(@Values);
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444 .Ve
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445 .Sp
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446 Sets functional classes invariants to use during \fIFunctionalClassAtomTypes\fR value of \fIAtomIdentifierType\fR
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447 for fingerprints generation and returns \fIMolecularComplexityDescriptors\fR.
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448 .Sp
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449 Possible values for atom functional classes are: \fIAr, \s-1CA\s0, H, \s-1HBA\s0, \s-1HBD\s0, Hal, \s-1NI\s0, \s-1PI\s0, \s-1RA\s0\fR.
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450 Default value [ Ref 24 ]: \fI\s-1HBD\s0,HBA,PI,NI,Ar,Hal\fR.
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451 .Sp
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452 The functional class abbreviations correspond to:
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453 .Sp
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454 .Vb 9
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455 \& HBD: HydrogenBondDonor
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456 \& HBA: HydrogenBondAcceptor
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457 \& PI : PositivelyIonizable
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458 \& NI : NegativelyIonizable
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459 \& Ar : Aromatic
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460 \& Hal : Halogen
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461 \& H : Hydrophobic
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462 \& RA : RingAtom
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463 \& CA : ChainAtom
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464 \&
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465 \& Functional class atom type specification for an atom corresponds to:
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466 \&
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467 \& Ar.CA.H.HBA.HBD.Hal.NI.PI.RA or None
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468 .Ve
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469 .Sp
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470 \&\fIAtomTypes::FunctionalClassAtomTypes\fR module is used to assign functional class atom
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471 types. It uses following definitions [ Ref 60\-61, Ref 65\-66 ]:
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472 .Sp
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473 .Vb 4
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474 \& HydrogenBondDonor: NH, NH2, OH
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475 \& HydrogenBondAcceptor: N[!H], O
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476 \& PositivelyIonizable: +, NH2
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477 \& NegativelyIonizable: \-, C(=O)OH, S(=O)OH, P(=O)OH
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478 .Ve
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479 .IP "\fBSetMaxDistance\fR" 4
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480 .IX Item "SetMaxDistance"
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481 .Vb 1
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482 \& $MolecularComplexityDescriptors\->SetMaxDistance($MaxDistance);
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483 .Ve
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484 .Sp
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485 Sets maximum distance to use during topological atom pairs and triplets fingerprints
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486 generation and returns \fIMolecularComplexityDescriptors\fR.
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487 .IP "\fBSetMaxPathLength\fR" 4
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488 .IX Item "SetMaxPathLength"
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489 .Vb 1
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490 \& $MolecularComplexityDescriptors\->SetMaxPathLength($Length);
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491 .Ve
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492 .Sp
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493 Sets maximum path length to use during path length fingerprints generation and returns
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494 \&\fIMolecularComplexityDescriptors\fR.
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495 .IP "\fBSetMinDistance\fR" 4
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496 .IX Item "SetMinDistance"
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497 .Vb 1
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498 \& $MolecularComplexityDescriptors\->SetMinDistance($MinDistance);
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499 .Ve
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500 .Sp
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501 Sets minimum distance to use during topological atom pairs and triplets fingerprints
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502 generation and returns \fIMolecularComplexityDescriptors\fR.
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503 .IP "\fBSetMinPathLength\fR" 4
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504 .IX Item "SetMinPathLength"
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505 .Vb 1
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506 \& $MolecularComplexityDescriptors\->SetMinPathLength($MinPathLength);
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507 .Ve
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508 .Sp
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509 Sets minimum path length to use during path length fingerprints generation and returns
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510 \&\fIMolecularComplexityDescriptors\fR.
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511 .IP "\fBSetMolecularComplexityType\fR" 4
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512 .IX Item "SetMolecularComplexityType"
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513 .Vb 1
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514 \& $MolecularComplexityDescriptors\->SetMolecularComplexityType($ComplexityType);
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515 .Ve
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516 .Sp
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517 Sets molecular complexity type to use for calculating its value and returns
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518 \&\fIMolecularComplexityDescriptors\fR.
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519 .IP "\fBSetNeighborhoodRadius\fR" 4
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520 .IX Item "SetNeighborhoodRadius"
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521 .Vb 1
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522 \& $MolecularComplexityDescriptors\->SetNeighborhoodRadius($Radius);
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523 .Ve
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524 .Sp
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525 Sets neighborhood radius to use during extended connectivity fingerprints generation and
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526 returns \fIMolecularComplexityDescriptors\fR.
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527 .IP "\fBSetNormalizationMethodology\fR" 4
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528 .IX Item "SetNormalizationMethodology"
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529 .Vb 1
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530 \& $MolecularComplexityDescriptors\->SetNormalizationMethodology($Methodology);
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531 .Ve
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532 .Sp
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533 Sets normalization methodology to use during calculation of molecular complexity
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534 corresponding to extended connectivity, topological pharmacophore atom pairs and
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535 tripletes fingerprints returns \fIMolecularComplexityDescriptors\fR.
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536 .IP "\fBStringifyMolecularComplexityDescriptors\fR" 4
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537 .IX Item "StringifyMolecularComplexityDescriptors"
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538 .Vb 2
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539 \& $String = $MolecularComplexityDescriptors\->
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540 \& StringifyMolecularComplexityDescriptors();
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541 .Ve
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542 .Sp
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543 Returns a string containing information about \fIMolecularComplexityDescriptors\fR object.
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544 .SH "AUTHOR"
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545 .IX Header "AUTHOR"
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546 Manish Sud <msud@san.rr.com>
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547 .SH "SEE ALSO"
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548 .IX Header "SEE ALSO"
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549 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
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550 .SH "COPYRIGHT"
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551 .IX Header "COPYRIGHT"
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552 Copyright (C) 2015 Manish Sud. All rights reserved.
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553 .PP
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554 This file is part of MayaChemTools.
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555 .PP
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556 MayaChemTools is free software; you can redistribute it and/or modify it under
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557 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
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558 Software Foundation; either version 3 of the License, or (at your option)
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559 any later version.
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