00001 // 00002 // Copyright (C) 2004-2006 Rational Discovery LLC 00003 // 00004 // @@ All Rights Reserved @@ 00005 // 00006 #ifndef _RD_SMARTSWRITE_H 00007 #define _RD_SMARTSWRITE_H 00008 00009 #include <string> 00010 00011 namespace RDKit { 00012 class QueryAtom; 00013 class QueryBond; 00014 namespace SmartsWrite { 00015 //! returns the SMARTS for a QueryAtom 00016 std::string GetAtomSmarts(const QueryAtom *qatom); 00017 //! returns the SMARTS for a QueryBond 00018 std::string GetBondSmarts(const QueryBond *qbond); 00019 } 00020 00021 class ROMol; 00022 //! returns the SMARTS for a molecule 00023 std::string MolToSmarts(ROMol &mol,bool doIsomericSmarts=false); 00024 }; 00025 00026 #endif
1.5.5