groupcontrib.h
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00001 /********************************************************************** 00002 groupcontrib.h - Handle group contribution algorithms. 00003 00004 Copyright (C) 2007 by Tim Vandermeersch 00005 2001-2007 by Stephen Jelfs 00006 2001-2007 by Joerg Kurt Wegner, [email protected] 00007 00008 Original version: JOELib2, http://joelib.sf.net 00009 00010 This file is part of the Open Babel project. 00011 For more information, see <http://openbabel.org/> 00012 00013 This program is free software; you can redistribute it and/or modify 00014 it under the terms of the GNU General Public License as published by 00015 the Free Software Foundation version 2 of the License. 00016 00017 This program is distributed in the hope that it will be useful, 00018 but WITHOUT ANY WARRANTY; without even the implied warranty of 00019 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00020 GNU General Public License for more details. 00021 ***********************************************************************/ 00022 00023 #ifndef OB_GROUPCONTRIB_H 00024 #define OB_GROUPCONTRIB_H 00025 00026 #include <openbabel/mol.h> 00027 #include <openbabel/parsmart.h> 00028 #include <openbabel/descriptor.h> 00029 00030 // This macro is used in DLL builds. If it has not 00031 // been set in babelconfig.h, define it as nothing. 00032 #ifndef OBDESC 00033 #define OBDESC 00034 #endif 00035 00036 namespace OpenBabel 00037 { 00038 00045 class OBDESC OBGroupContrib : public OBDescriptor 00046 { 00047 public: 00048 00054 00055 OBGroupContrib(const char* ID, const char* filename, const char* descr) 00056 : OBDescriptor(ID, false), _filename(filename), _descr(descr){} 00057 00058 virtual const char* Description(); 00059 00060 virtual OBGroupContrib* MakeInstance(const std::vector<std::string>& textlines) 00061 { 00062 return new OBGroupContrib(textlines[1].c_str(),textlines[2].c_str(),textlines[3].c_str()); 00063 } 00064 00065 00066 virtual double Predict(OBBase* pOb, std::string* param=NULL); 00067 00068 private: 00069 bool ParseFile(); 00070 00071 const char* _filename; 00072 const char* _descr; 00073 std::vector<std::pair<OBSmartsPattern*, double> > _contribsHeavy; 00074 std::vector<std::pair<OBSmartsPattern*, double> > _contribsHydrogen; 00075 }; 00076 00077 /* The classes OBLogp, OBPSA and OBMR have been replaced by instances of 00078 OBGroupContrib with different IDs. 00079 So instead of: 00080 OBLogp logP; 00081 cout << "logP " << logP.Predict(mol) << endl; 00082 use: 00083 OBDescriptor* pDesc = OBDescriptor::FindType("logP") 00084 if(pDesc) 00085 cout << "logP " << pDesc->Predict(&mol) << endl; 00086 */ 00087 } // end namespace OpenBabel 00088 00089 #endif // OB_GROUPCONTRIB_H 00090
