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 #ifndef _RD_CHIRALITY_20AUG2008_H_
16 #define _RD_CHIRALITY_20AUG2008_H_
17 #include <RDGeneral/types.h>
18 
19 /// @cond
20 namespace RDKit {
21 class ROMol;
22 namespace Chirality {
23 /*!
24  \param mol the molecule to be altered
25  \param ranks used to return the set of ranks.
26  Should be at least mol.getNumAtoms() long.
27 
28  <b>Notes:</b>
29  - All atoms gain a property common_properties::_CIPRank with their overall
30  CIP ranking.
31 
32 */
33 void assignAtomCIPRanks(const ROMol &mol, UINT_VECT &ranks);
34 }
35 }
36 /// @endcond
37 #endif
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
std::vector< UINT > UINT_VECT
Definition: types.h:209