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 #ifndef _RD_FRAG_FP_GENERATOR_H_
11 #define _RD_FRAG_FP_GENERATOR_H_
12
13 #include <vector>
14 #include <Catalogs/Catalog.h>
15 #include "FragCatalogEntry.h"
16 #include "FragCatParams.h"
17
18 class ExplicitBitVect;
19 namespace RDKit {
20 class ROMol;
21 typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
22 FragCatalog;
23 typedef std::vector<std::pair<int, int> > MatchVectType;
24
25 class FragFPGenerator {
26 public:
27 FragFPGenerator() {}
28
29 ExplicitBitVect *getFPForMol(const ROMol &mol, const FragCatalog &fcat);
30
31 private:
32 void computeFP(const ROMol &mol, const FragCatalog &fcat,
33 const MatchVectType &aidToFid, ExplicitBitVect *fp);
34 };
35 }
36
37 #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