00001 // 00002 // Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC 00003 // 00004 // @@ All Rights Reserved @@ 00005 // This file is part of the RDKit. 00006 // The contents are covered by the terms of the BSD license 00007 // which is included in the file license.txt, found at the root 00008 // of the RDKit source tree. 00009 // 00010 #ifndef _RD_SMILESPARSEOPS_H 00011 #define _RD_SMILESPARSEOPS_H 00012 #include <GraphMol/Bond.h> 00013 00014 namespace RDKit{ 00015 class RWMol; 00016 class Atom; 00017 } 00018 namespace SmilesParseOps { 00019 void ReportParseError(const char *message,bool throwIt=true); 00020 void CleanupAfterParseError(RDKit::RWMol *mol); 00021 void AddFragToMol(RDKit::RWMol *mol,RDKit::RWMol *frag, 00022 RDKit::Bond::BondType bondOrder=RDKit::Bond::UNSPECIFIED, 00023 RDKit::Bond::BondDir bondDir=RDKit::Bond::NONE, 00024 bool closeRings=false,bool doingQuery=false); 00025 RDKit::Bond::BondType GetUnspecifiedBondType(const RDKit::RWMol *mol, 00026 const RDKit::Atom *atom1, 00027 const RDKit::Atom *atom2); 00028 void CloseMolRings(RDKit::RWMol *mol,bool toleratePartials); 00029 void AdjustAtomChiralityFlags(RDKit::RWMol *mol); 00030 }; 00031 00032 #endif
1.7.1