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 #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"
17 
18 namespace RDKit {
19 class ROMol;
20 
23 
25  public:
27 
28  unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat);
29 };
30 }
31 
32 #endif
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
A Catalog with a hierarchical structure.
Definition: Catalog.h:134
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
functionality for finding subgraphs and paths in molecules