RDKit
Open-source cheminformatics and machine learning.
Chirality.h
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1 //
2 // Copyright (C) 2008 Greg Landrum
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 /*! \file Chirality.h
11 
12  \brief Not intended for client-code use.
13 
14 */
15 #include <RDGeneral/export.h>
16 #ifndef _RD_CHIRALITY_20AUG2008_H_
17 #define _RD_CHIRALITY_20AUG2008_H_
18 #include <RDGeneral/types.h>
19 
20 /// @cond
21 namespace RDKit {
22 class ROMol;
23 namespace Chirality {
24 /*!
25  \param mol the molecule to be altered
26  \param ranks used to return the set of ranks.
27  Should be at least mol.getNumAtoms() long.
28 
29  <b>Notes:</b>
30  - All atoms gain a property common_properties::_CIPRank with their overall
31  CIP ranking.
32 
33 */
34 RDKIT_GRAPHMOL_EXPORT void assignAtomCIPRanks(const ROMol &mol, UINT_VECT &ranks);
35 }
36 }
37 /// @endcond
38 #endif
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:294
Std stuff.
Definition: Atom.h:30
std::vector< UINT > UINT_VECT
Definition: types.h:266