FragFPGenerator.h
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//
// Copyright (C) 2003-2006 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_FRAG_FP_GENERATOR_H_
#define _RD_FRAG_FP_GENERATOR_H_
#include <vector>
#include <Catalogs/Catalog.h>
#include "FragCatalogEntry.h"
#include "FragCatParams.h"
class ExplicitBitVect;
namespace RDKit {
class ROMol;
typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
FragCatalog;
typedef std::vector<std::pair<int, int> > MatchVectType;
class FragFPGenerator {
public:
FragFPGenerator() {}
ExplicitBitVect *getFPForMol(const ROMol &mol, const FragCatalog &fcat);
private:
void computeFP(const ROMol &mol, const FragCatalog &fcat,
const MatchVectType &aidToFid, ExplicitBitVect *fp);
};
}
#endif
FragCatalogEntry.h
RDKit::MatchVectType
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
Definition: FragFPGenerator.h:23
Catalog.h
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
RDKit::FragFPGenerator::getFPForMol
ExplicitBitVect * getFPForMol(const ROMol &mol, const FragCatalog &fcat)
RDCatalog::HierarchCatalog
A Catalog with a hierarchical structure.
Definition: Catalog.h:134
RDKit::FragCatalog
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
Definition: FragCatGenerator.h:19
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::FragFPGenerator
Definition: FragFPGenerator.h:25
RDKit::FragFPGenerator::FragFPGenerator
FragFPGenerator()
Definition: FragFPGenerator.h:27
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition: ExplicitBitVect.h:26
FragCatParams.h