File: FragCatGenerator.h

package info (click to toggle)
rdkit 201403-1
  • links: PTS, VCS
  • area: main
  • in suites: jessie, jessie-kfreebsd
  • size: 62,288 kB
  • ctags: 15,156
  • sloc: cpp: 125,376; python: 55,674; java: 4,831; ansic: 4,178; xml: 2,499; sql: 1,775; yacc: 1,551; lex: 1,051; makefile: 353; fortran: 183; sh: 148; cs: 93
file content (33 lines) | stat: -rw-r--r-- 768 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
//
//  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_GENRATOR_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