11 #ifndef _RD_SUBSTRUCT_UTILS_H_ 12 #define _RD_SUBSTRUCT_UTILS_H_ 15 #include <boost/smart_ptr.hpp> 25 bool useQueryQueryMatches =
false);
28 bool useQueryQueryMatches =
false);
RDKIT_SUBSTRUCTMATCH_EXPORT double toPrime(const MatchVectType &v)
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom *a1, const Atom *a2, bool useQueryQueryMatches=false)
#define RDKIT_SUBSTRUCTMATCH_EXPORT
RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond *b1, const Bond *b2, bool useQueryQueryMatches=false)
RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom *a1, const Atom *a2)