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.
//
#include <RDGeneral/export.h>
#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 RDKIT_FRAGCATALOG_EXPORT 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);
};
} // namespace RDKit
#endif
RDKit::FragCatalog
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
Definition: FragCatGenerator.h:20
RDCatalog::HierarchCatalog
A Catalog with a hierarchical structure.
Definition: Catalog.h:135
Catalog.h
RDKit::ROMol
Definition: ROMol.h:171
FragCatParams.h
RDKit
Std stuff.
Definition: Atom.h:30
FragCatalogEntry.h
RDKit::FragFPGenerator
Definition: FragFPGenerator.h:26
RDKIT_FRAGCATALOG_EXPORT
#define RDKIT_FRAGCATALOG_EXPORT
Definition: export.h:281
RDKit::FragFPGenerator::FragFPGenerator
FragFPGenerator()
Definition: FragFPGenerator.h:28
RDKit::MatchVectType
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)
Definition: FragFPGenerator.h:24
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition: ExplicitBitVect.h:29
export.h