RDKit
Open-source cheminformatics and machine learning.
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 
19 class ExplicitBitVect;
20 namespace RDKit {
21 class ROMol;
24 typedef std::vector<std::pair<int, int>> MatchVectType;
25 
27  public:
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
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