SubstructUtils.h
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//
// 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.
//
#ifndef _RD_SUBSTRUCT_UTILS_H_
#define _RD_SUBSTRUCT_UTILS_H_
#include "SubstructMatch.h"
#include <boost/smart_ptr.hpp>
namespace RDKit{
class ROMol;
class Atom;
class Bond;
typedef boost::shared_ptr<Atom> ATOM_SPTR;
typedef boost::shared_ptr<Bond> BOND_SPTR;
double toPrime(const MatchVectType &v);
void removeDuplicates(std::vector<MatchVectType> &v,unsigned int nAtoms);
bool atomCompat(const ATOM_SPTR &a1,const ATOM_SPTR &a2,bool useQueryQueryMatches=false);
bool chiralAtomCompat(const ATOM_SPTR &a1,const ATOM_SPTR &a2);
bool bondCompat(const BOND_SPTR &b1,const BOND_SPTR &b2,bool useQueryQueryMatches=false);
}
#endif
RDKit::BOND_SPTR
boost::shared_ptr< Bond > BOND_SPTR
Definition: ROMol.h:38
RDKit::MatchVectType
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
Definition: FragFPGenerator.h:22
RDKit::ATOM_SPTR
boost::shared_ptr< Atom > ATOM_SPTR
Definition: Bond.h:26
SubstructMatch.h
RDKit::bondCompat
bool bondCompat(const BOND_SPTR &b1, const BOND_SPTR &b2, bool useQueryQueryMatches=false)
RDKit::chiralAtomCompat
bool chiralAtomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2)
RDKit::removeDuplicates
void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::toPrime
double toPrime(const MatchVectType &v)
RDKit::atomCompat
bool atomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2, bool useQueryQueryMatches=false)