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.
//
#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 FragCatGenerator {
public:
FragCatGenerator() {}
unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat);
};
}
#endif
FragCatalogEntry.h
Catalog.h
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:105
RDCatalog::HierarchCatalog
A Catalog with a hierarchical structure.
Definition: Catalog.h:133
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:27
RDKit::FragCatGenerator
Definition: FragCatGenerator.h:24
Subgraphs.h
functionality for finding subgraphs and paths in molecules
FragCatParams.h