RDKit: Chirality.h Source File

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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
types.h
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::UINT_VECT
std::vector< UINT > UINT_VECT
Definition: types.h:210