RDKit: FragCatGenerator.h Source File

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FragCatGenerator.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_CAT_GENERATOR_H
11 #define RD_FRAG_CAT_GENERATOR_H
12
13 #include <Catalogs/Catalog.h>
14 #include "FragCatalogEntry.h"
15 #include "FragCatParams.h"
16 #include <GraphMol/Subgraphs/Subgraphs.h>
17
18 namespace RDKit {
19 class ROMol;
20
21 typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
22 FragCatalog;
23
24 class FragCatGenerator {
25 public:
26 FragCatGenerator() {}
27
28 unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat);
29 };
30 }
31
32 #endif
FragCatalogEntry.h
Catalog.h
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
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::FragCatGenerator::addFragsFromMol
unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat)
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::FragCatGenerator::FragCatGenerator
FragCatGenerator()
Definition: FragCatGenerator.h:26
RDKit::FragCatGenerator
Definition: FragCatGenerator.h:24
Subgraphs.h
functionality for finding subgraphs and paths in molecules
FragCatParams.h