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<div class="title">groupcontrib.h</div> </div>
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<a href="groupcontrib_8h.shtml">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**********************************************************************</span>
<a name="l00002"></a>00002 <span class="comment">groupcontrib.h - Handle group contribution algorithms.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 2007 by Tim Vandermeersch</span>
<a name="l00005"></a>00005 <span class="comment"> 2001-2007 by Stephen Jelfs</span>
<a name="l00006"></a>00006 <span class="comment"> 2001-2007 by Joerg Kurt Wegner, me@cheminformatics.eu</span>
<a name="l00007"></a>00007 <span class="comment"></span>
<a name="l00008"></a>00008 <span class="comment">Original version: JOELib2, http://joelib.sf.net</span>
<a name="l00009"></a>00009 <span class="comment"></span>
<a name="l00010"></a>00010 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00011"></a>00011 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00012"></a>00012 <span class="comment"></span>
<a name="l00013"></a>00013 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00014"></a>00014 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00015"></a>00015 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00016"></a>00016 <span class="comment"></span>
<a name="l00017"></a>00017 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00018"></a>00018 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00019"></a>00019 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00020"></a>00020 <span class="comment">GNU General Public License for more details.</span>
<a name="l00021"></a>00021 <span class="comment">***********************************************************************/</span>
<a name="l00022"></a>00022
<a name="l00023"></a>00023 <span class="preprocessor">#ifndef OB_GROUPCONTRIB_H</span>
<a name="l00024"></a>00024 <span class="preprocessor"></span><span class="preprocessor">#define OB_GROUPCONTRIB_H</span>
<a name="l00025"></a>00025 <span class="preprocessor"></span>
<a name="l00026"></a>00026 <span class="preprocessor">#include <<a class="code" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)...">openbabel/mol.h</a>></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include <<a class="code" href="parsmart_8h.shtml" title="Daylight SMARTS parser.">openbabel/parsmart.h</a>></span>
<a name="l00028"></a>00028 <span class="preprocessor">#include <<a class="code" href="descriptor_8h.shtml" title="Base class for molecular descriptors.">openbabel/descriptor.h</a>></span>
<a name="l00029"></a>00029
<a name="l00030"></a>00030 <span class="comment">// This macro is used in DLL builds. If it has not</span>
<a name="l00031"></a>00031 <span class="comment">// been set in babelconfig.h, define it as nothing.</span>
<a name="l00032"></a>00032 <span class="preprocessor">#ifndef OBDESC</span>
<a name="l00033"></a><a class="code" href="groupcontrib_8h.shtml#a040701d52ed53f60eaeb431aa77adb6d">00033</a> <span class="preprocessor"></span><span class="preprocessor"> #define OBDESC</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00035"></a>00035 <span class="preprocessor"></span>
<a name="l00036"></a>00036 <span class="keyword">namespace </span>OpenBabel
<a name="l00037"></a>00037 {
<a name="l00038"></a>00038
<a name="l00045"></a><a class="code" href="classOpenBabel_1_1OBGroupContrib.shtml">00045</a> <span class="keyword">class </span><a class="code" href="groupcontrib_8h.shtml#a040701d52ed53f60eaeb431aa77adb6d">OBDESC</a> <a class="code" href="classOpenBabel_1_1OBGroupContrib.shtml" title="Handle group contribution algorithms.">OBGroupContrib</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBDescriptor.shtml" title="Base class for molecular properties, descriptors or features.">OBDescriptor</a>
<a name="l00046"></a>00046 {
<a name="l00047"></a>00047 <span class="keyword">public</span>:
<a name="l00048"></a>00048
<a name="l00054"></a>00054
<a name="l00055"></a><a class="code" href="classOpenBabel_1_1OBGroupContrib.shtml#ab9a6ae6c869cad36dc6628f18b2ce677">00055</a> <a class="code" href="classOpenBabel_1_1OBGroupContrib.shtml" title="Handle group contribution algorithms.">OBGroupContrib</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>* ID, <span class="keyword">const</span> <span class="keywordtype">char</span>* filename, <span class="keyword">const</span> <span class="keywordtype">char</span>* descr)
<a name="l00056"></a>00056 : <a class="code" href="classOpenBabel_1_1OBDescriptor.shtml" title="Base class for molecular properties, descriptors or features.">OBDescriptor</a>(ID, false), _filename(filename), _descr(descr){}
<a name="l00057"></a>00057
<a name="l00058"></a>00058 <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* Description();
<a name="l00059"></a>00059
<a name="l00060"></a><a class="code" href="classOpenBabel_1_1OBGroupContrib.shtml#ab91e9dba77605edc84876eac596f2094">00060</a> <span class="keyword">virtual</span> <a class="code" href="classOpenBabel_1_1OBGroupContrib.shtml" title="Handle group contribution algorithms.">OBGroupContrib</a>* MakeInstance(<span class="keyword">const</span> std::vector<std::string>& textlines)
<a name="l00061"></a>00061 {
<a name="l00062"></a>00062 <span class="keywordflow">return</span> <span class="keyword">new</span> <a class="code" href="classOpenBabel_1_1OBGroupContrib.shtml" title="Handle group contribution algorithms.">OBGroupContrib</a>(textlines[1].c_str(),textlines[2].c_str(),textlines[3].c_str());
<a name="l00063"></a>00063 }
<a name="l00064"></a>00064
<a name="l00065"></a>00065
<a name="l00066"></a>00066 <span class="keyword">virtual</span> <span class="keywordtype">double</span> Predict(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, std::string* param=NULL);
<a name="l00067"></a>00067
<a name="l00068"></a>00068 <span class="keyword">private</span>:
<a name="l00069"></a>00069 <span class="keywordtype">bool</span> ParseFile();
<a name="l00070"></a>00070
<a name="l00071"></a>00071 <span class="keyword">const</span> <span class="keywordtype">char</span>* _filename;
<a name="l00072"></a>00072 <span class="keyword">const</span> <span class="keywordtype">char</span>* _descr;
<a name="l00073"></a>00073 std::vector<std::pair<OBSmartsPattern*, double> > _contribsHeavy;
<a name="l00074"></a>00074 std::vector<std::pair<OBSmartsPattern*, double> > _contribsHydrogen;
<a name="l00075"></a>00075 };
<a name="l00076"></a>00076
<a name="l00077"></a>00077 <span class="comment">/* The classes OBLogp, OBPSA and OBMR have been replaced by instances of</span>
<a name="l00078"></a>00078 <span class="comment">OBGroupContrib with different IDs.</span>
<a name="l00079"></a>00079 <span class="comment">So instead of:</span>
<a name="l00080"></a>00080 <span class="comment"> OBLogp logP;</span>
<a name="l00081"></a>00081 <span class="comment"> cout << "logP " << logP.Predict(mol) << endl;</span>
<a name="l00082"></a>00082 <span class="comment">use:</span>
<a name="l00083"></a>00083 <span class="comment"> OBDescriptor* pDesc = OBDescriptor::FindType("logP")</span>
<a name="l00084"></a>00084 <span class="comment"> if(pDesc)</span>
<a name="l00085"></a>00085 <span class="comment"> cout << "logP " << pDesc->Predict(&mol) << endl;</span>
<a name="l00086"></a>00086 <span class="comment">*/</span>
<a name="l00087"></a>00087 } <span class="comment">// end namespace OpenBabel</span>
<a name="l00088"></a>00088
<a name="l00089"></a>00089 <span class="preprocessor">#endif // OB_GROUPCONTRIB_H</span>
<a name="l00090"></a>00090 <span class="preprocessor"></span>
</pre></div></div>
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