// // Copyright (C) 2003-2010 Greg Landrum and Rational Discovery LLC // // @@ All Rights Reserved @@ // This file is part of the RDKit. // The contents are covered by the terms of the BSD license // which is included in the file license.txt, found at the root // of the RDKit source tree. // #include #ifndef _RD_SUBSTRUCT_UTILS_H_ #define _RD_SUBSTRUCT_UTILS_H_ #include "SubstructMatch.h" #include namespace RDKit { class ROMol; class Atom; class Bond; RDKIT_SUBSTRUCTMATCH_EXPORT double toPrime(const MatchVectType &v); RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector &v, unsigned int nAtoms); RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom* a1, const Atom* a2, bool useQueryQueryMatches = false); RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom* a1, const Atom* a2); RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond* b1, const Bond* b2, bool useQueryQueryMatches = false); } #endif