10 #ifndef _RD_SUBSTRUCT_UTILS_H_ 11 #define _RD_SUBSTRUCT_UTILS_H_ 14 #include <boost/smart_ptr.hpp> 20 typedef boost::shared_ptr<Atom>
ATOM_SPTR;
21 typedef boost::shared_ptr<Bond>
BOND_SPTR;
25 bool atomCompat(
const ATOM_SPTR &a1,
const ATOM_SPTR &a2,
bool useQueryQueryMatches=
false);
27 bool bondCompat(
const BOND_SPTR &b1,
const BOND_SPTR &b2,
bool useQueryQueryMatches=
false);
boost::shared_ptr< Bond > BOND_SPTR
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
boost::shared_ptr< Atom > ATOM_SPTR
bool bondCompat(const BOND_SPTR &b1, const BOND_SPTR &b2, bool useQueryQueryMatches=false)
bool chiralAtomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2)
void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
Includes a bunch of functionality for handling Atom and Bond queries.
double toPrime(const MatchVectType &v)
bool atomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2, bool useQueryQueryMatches=false)