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124 .\" ========================================================================
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125 .\"
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126 .IX Title "ATOMICDESCRIPTORS 1"
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127 .TH ATOMICDESCRIPTORS 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 AtomicDescriptors \- AtomicDescriptors class
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134 .SH "SYNOPSIS"
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135 .IX Header "SYNOPSIS"
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136 use AtomicDescriptors::AtomicDescriptors;
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137 .PP
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138 use AtomicDescriptors::AtomicDescriptors qw(:all);
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139 .SH "DESCRIPTION"
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140 .IX Header "DESCRIPTION"
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141 \&\fBAtomicDescriptors\fR base class used to derive all other atomic descriptors classes provides the following methods:
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142 .PP
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143 new, GetDescriptorValue, GetDescriptorValues,
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144 IsDescriptorsGenerationSuccessful, SetDescriptorValue
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145 .PP
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146 \&\fBAtomicDescriptors\fR class is derived from \fBObjectProperty\fR base class which provides methods not
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147 explicitly defined in \fBFingerprints\fR or \fBObjectProperty\fR classes using Perl's \s-1AUTOLOAD\s0 functionality.
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148 These methods are generated on-the-fly for a specified object property:
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149 .PP
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150 .Vb 3
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151 \& Set<PropertyName>(<PropertyValue>);
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152 \& $PropertyValue = Get<PropertyName>();
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153 \& Delete<PropertyName>();
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154 .Ve
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155 .SS "\s-1METHODS\s0"
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156 .IX Subsection "METHODS"
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157 .IP "\fBnew\fR" 4
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158 .IX Item "new"
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159 .Vb 2
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160 \& $NewAtomicDescriptors = new AtomicDescriptors::
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161 \& AtomicDescriptors(%NamesAndValues);
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162 .Ve
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163 .Sp
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164 Using specified \fIAtomicDescriptors\fR property names and values hash, \fBnew\fR method creates a new object
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165 and returns a reference to newly created \fBAtomicDescriptors\fR object. By default, following properties are
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166 initialized:
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167 .Sp
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168 .Vb 3
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169 \& Molecule = \*(Aq\*(Aq;
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170 \& Type = \*(Aq\*(Aq;
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171 \& IgnoreHydrogens = 0;
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172 .Ve
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173 .IP "\fBGetDescriptorValue\fR" 4
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174 .IX Item "GetDescriptorValue"
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175 .Vb 1
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176 \& $Value = $AtomicDescriptors\->GetDescriptorValue($Atom);
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177 .Ve
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178 .Sp
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179 Returns calculated atomic descriptor \fIValue\fR for specified \fIAtom\fR.
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180 .IP "\fBGetDescriptorValues\fR" 4
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181 .IX Item "GetDescriptorValues"
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182 .Vb 1
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183 \& %Values = $AtomicDescriptors\->GetDescriptorValues();
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184 .Ve
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185 .Sp
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186 Returns calculated atomic descriptor values for all atoms as a hash with atom \s-1ID\s0
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187 and atomic descriptor values as key/value pairs.
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188 .IP "\fBIsDescriptorsGenerationSuccessful\fR" 4
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189 .IX Item "IsDescriptorsGenerationSuccessful"
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190 .Vb 2
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191 \& $Status = $AtomicDescriptors\->
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192 \& IsDescriptorsGenerationSuccessful();
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193 .Ve
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194 .Sp
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195 Returns 1 or 0 based on whether atomic desctiptors calculations was successful.
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196 For a successful atomic descriptors calculation, all atoms must have a value of other
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197 than a string \fINone\fR.
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198 .IP "\fBSetDescriptorValue\fR" 4
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199 .IX Item "SetDescriptorValue"
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200 .Vb 1
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201 \& $AtomicDescriptors\->SetDescriptorValue($Atom, $Value);
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202 .Ve
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203 .Sp
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204 Sets specified atomic descriptor \fIValue\fR for \fIAtom\fR and returns \fI\f(CI$AtomicDescriptors\fI\fR.
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205 .SH "AUTHOR"
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206 .IX Header "AUTHOR"
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207 Manish Sud <msud@san.rr.com>
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208 .SH "SEE ALSO"
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209 .IX Header "SEE ALSO"
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210 demo
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211 .SH "COPYRIGHT"
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212 .IX Header "COPYRIGHT"
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213 Copyright (C) 2015 Manish Sud. All rights reserved.
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214 .PP
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215 This file is part of MayaChemTools.
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216 .PP
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217 MayaChemTools is free software; you can redistribute it and/or modify it under
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218 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
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219 Software Foundation; either version 3 of the License, or (at your option)
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220 any later version.
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