RDKit
Open-source cheminformatics and machine learning.
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"
18 
19 namespace RDKit {
20 class ROMol;
21 
24 
26  public:
28 
29  unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat);
30 };
31 }
32 
33 #endif
A Catalog with a hierarchical structure.
Definition: Catalog.h:135
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
Std stuff.
Definition: Atom.h:30
functionality for finding subgraphs and paths in molecules
#define RDKIT_FRAGCATALOG_EXPORT
Definition: export.h:268