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 #include <GraphMol/Bond.h>
20 
21 /// @cond
22 namespace RDKit {
23 class Atom;
24 class Bond;
25 class ROMol;
26 
27 namespace Chirality {
28 /*!
29  \param mol the molecule to be altered
30  \param ranks used to return the set of ranks.
31  Should be at least mol.getNumAtoms() long.
32 
33  <b>Notes:</b>
34  - All atoms gain a property common_properties::_CIPRank with their overall
35  CIP ranking.
36 
37 */
38 RDKIT_GRAPHMOL_EXPORT void assignAtomCIPRanks(const ROMol &mol,
39  UINT_VECT &ranks);
40 
41 RDKIT_GRAPHMOL_EXPORT bool hasStereoBondDir(const Bond *bond);
42 
43 /**
44  * Returns the first neighboring bond that can be found which has a stereo
45  * bond direction set. If no such bond can be found, it returns null. No
46  * checks are made to ensure there aren't any other conflicting directed bonds.
47  */
48 RDKIT_GRAPHMOL_EXPORT const Bond *getNeighboringDirectedBond(const ROMol &mol,
49  const Atom *atom);
50 
51 /**
52  * This just translates the labels, setting/translating StereoAtoms or the
53  * label is not the responsibility of this function. If the passed label is not
54  * E/Z, it will be returned unchanged.
55  */
56 RDKIT_GRAPHMOL_EXPORT Bond::BondStereo translateEZLabelToCisTrans(
57  Bond::BondStereo label);
58 
59 } // namespace Chirality
60 } // namespace RDKit
61 /// @endcond
62 #endif
types.h
Bond.h
RDKIT_GRAPHMOL_EXPORT
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:307
RDKit::UINT_VECT
std::vector< UINT > UINT_VECT
Definition: types.h:273
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::Bond::BondStereo
BondStereo
the nature of the bond's stereochem (for cis/trans)
Definition: Bond.h:95
export.h