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#include <RDGeneral/export.h>
11#ifndef RD_FRAG_CAT_GENERATOR_H
12#define RD_FRAG_CAT_GENERATOR_H
13
14#include <Catalogs/Catalog.h>
15#include "FragCatalogEntry.h"
16#include "FragCatParams.h"
17#include <GraphMol/Subgraphs/Subgraphs.h>
18
19namespace RDKit {
20class ROMol;
21
22typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
23 FragCatalog;
24
25 class RDKIT_FRAGCATALOG_EXPORT FragCatGenerator {
26 public:
27 FragCatGenerator() {}
28
29 unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat);
30};
31} // namespace RDKit
32
33#endif
Catalog.h
FragCatParams.h
FragCatalogEntry.h
Subgraphs.h
functionality for finding subgraphs and paths in molecules
RDKit::FragCatGenerator::addFragsFromMol
unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat)
RDKit::FragCatGenerator::FragCatGenerator
FragCatGenerator()
Definition FragCatGenerator.h:27
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