// $Id$ // // Copyright (C) 2008 Greg Landrum // All Rights Reserved // #include #include #include #include #include #include "RDKFuncs.h" using namespace RDKit; ROMol *MolFromSmiles(std::string smi) { return SmilesToMol(smi); }; ROMol *MolFromSmarts(std::string sma) { return SmartsToMol(sma); }; std::string MolToSmiles(ROMol *mol,bool doIsomericSmiles, bool doKekule, int rootedAtAtom) { return MolToSmiles(*mol,doIsomericSmiles,doKekule,rootedAtAtom); }; bool HasSubstructMatch(ROMol &mol,ROMol &query,bool useChirality, bool registerQuery){ MatchVectType mv; return SubstructMatch(mol,query,mv,true,useChirality,registerQuery); };