FragCatGenerator.h
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//
// Copyright (C) 2003-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_FRAG_CAT_GENERATOR_H
#define RD_FRAG_CAT_GENERATOR_H
#include <Catalogs/Catalog.h>
#include "FragCatalogEntry.h"
#include "FragCatParams.h"
#include <GraphMol/Subgraphs/Subgraphs.h>
namespace RDKit {
class ROMol;
typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
FragCatalog;
class RDKIT_FRAGCATALOG_EXPORT FragCatGenerator {
public:
FragCatGenerator() {}
unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat);
};
} // namespace RDKit
#endif
RDKit::FragCatalog
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
Definition: FragCatGenerator.h:20
RDKit::FragCatGenerator
Definition: FragCatGenerator.h:25
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::FragCatGenerator::FragCatGenerator
FragCatGenerator()
Definition: FragCatGenerator.h:27
RDKIT_FRAGCATALOG_EXPORT
#define RDKIT_FRAGCATALOG_EXPORT
Definition: export.h:281
Subgraphs.h
functionality for finding subgraphs and paths in molecules
export.h