RDKit: FragFPGenerator.h Source File

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FragFPGenerator.h
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1//
2// Copyright (C) 2003-2006 Rational Discovery LLC
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef _RD_FRAG_FP_GENERATOR_H_
12#define _RD_FRAG_FP_GENERATOR_H_
13
14#include <vector>
15#include <Catalogs/Catalog.h>
16#include "FragCatalogEntry.h"
17#include "FragCatParams.h"
18
19class ExplicitBitVect;
20namespace RDKit {
21class ROMol;
22typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
23 FragCatalog;
24 typedef std::vector<std::pair<int, int>> MatchVectType;
25
26 class RDKIT_FRAGCATALOG_EXPORT FragFPGenerator {
27 public:
28 FragFPGenerator() {}
29
30 ExplicitBitVect *getFPForMol(const ROMol &mol, const FragCatalog &fcat);
31
32 private:
33 void computeFP(const ROMol &mol, const FragCatalog &fcat,
34 const MatchVectType &aidToFid, ExplicitBitVect *fp);
35};
36} // namespace RDKit
37
38#endif
Catalog.h
FragCatParams.h
FragCatalogEntry.h
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition ExplicitBitVect.h:29
RDKit::FragFPGenerator::FragFPGenerator
FragFPGenerator()
Definition FragFPGenerator.h:28
RDKit::FragFPGenerator::getFPForMol
ExplicitBitVect * getFPForMol(const ROMol &mol, const FragCatalog &fcat)
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_FRAGCATALOG_EXPORT
#define RDKIT_FRAGCATALOG_EXPORT
Definition export.h:217
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::FragCatalog
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
Definition FragCatGenerator.h:23
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