mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
97 lines
3.0 KiB
C++
Executable File
97 lines
3.0 KiB
C++
Executable File
//
|
|
// Copyright (C) 2001-2006 Greg Landrum and Rational Discovery LLC
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
//
|
|
#ifndef _RD_SUBSTRUCTMATCH_H__
|
|
#define _RD_SUBSTRUCTMATCH_H__
|
|
|
|
// std bits
|
|
#include <vector>
|
|
|
|
// vflib bits
|
|
#include <argraph.h>
|
|
#include <vf_mono_state.h>
|
|
#include <vf2_mono_state.h>
|
|
|
|
namespace RDKit{
|
|
class ROMol;
|
|
class Atom;
|
|
class Bond;
|
|
|
|
//! \brief used to return matches from substructure searching,
|
|
//! The format is (queryAtomIdx, molAtomIdx)
|
|
typedef std::vector< std::pair<int,int> > MatchVectType;
|
|
//typedef VFMonoState MatcherState;
|
|
typedef VF2MonoState MatcherState;
|
|
|
|
typedef ARGraph<const Atom, const Bond> AR_MOLGRAPH;
|
|
//! Internal Use Only
|
|
AR_MOLGRAPH *getMolGraph(const ROMol &mol,bool registerIt=false);
|
|
|
|
|
|
#ifdef CACHE_ARMOLGRAPHS
|
|
namespace SubstructLocal {
|
|
void clearMolGraphCache();
|
|
}
|
|
#endif
|
|
|
|
|
|
//! Find a substructure match for a query in a molecule
|
|
/*!
|
|
\param mol The ROMol to be searched
|
|
\param query The query ROMol
|
|
\param matchVect Used to return the match
|
|
(pre-existing contents will be deleted)
|
|
\param recursionPossible flags whether or not recursive matches are allowed
|
|
\param useChirality use atomic CIP codes as part of the comparison
|
|
\param registerQuery cache the query (uses more memory but speeds up searches)
|
|
|
|
\return whether or not a match was found
|
|
|
|
*/
|
|
bool SubstructMatch(const ROMol &mol,const ROMol &query,
|
|
MatchVectType &matchVect,
|
|
bool recursionPossible=true,
|
|
bool useChirality=false,
|
|
bool registerQuery=false);
|
|
//! \overload
|
|
bool SubstructMatch(AR_MOLGRAPH *molG,const ROMol &query,
|
|
MatchVectType &matchVect,
|
|
bool recursionPossible=true,
|
|
bool useChirality=false,
|
|
bool registerQuery=false);
|
|
|
|
//! Find all substructure matches for a query in a molecule
|
|
/*!
|
|
\param mol The ROMol to be searched
|
|
\param query The query ROMol
|
|
\param matchVect Used to return the matches
|
|
(pre-existing contents will be deleted)
|
|
\param uniquify Toggles uniquification (by atom index) of the results
|
|
\param recursionPossible flags whether or not recursive matches are allowed
|
|
\param useChirality use atomic CIP codes as part of the comparison
|
|
\param registerQuery cache the query (uses more memory but speeds up searches)
|
|
|
|
\return the number of matches found
|
|
|
|
*/
|
|
unsigned int SubstructMatch(const ROMol &mol,const ROMol &query,
|
|
std::vector< MatchVectType > &matchVect,
|
|
bool uniquify=true,bool recursionPossible=true,
|
|
bool useChirality=false,
|
|
bool registerQuery=false);
|
|
//! \overload
|
|
unsigned int SubstructMatch(AR_MOLGRAPH *molG,const ROMol &query,
|
|
std::vector< MatchVectType > &matchVect,
|
|
bool uniquify=true,bool recursionPossible=true,
|
|
bool useChirality=false,
|
|
bool registerQuery=false);
|
|
}
|
|
|
|
#endif
|
|
|
|
|
|
|
|
|