RDKit
Open-source cheminformatics and machine learning.
MolFileStereochem.h
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1 // $Id$
2 //
3 // Copyright (C) 2004-2006 Rational Discovery LLC
4 //
5 // @@ All Rights Reserved @@
6 // This file is part of the RDKit.
7 // The contents are covered by the terms of the BSD license
8 // which is included in the file license.txt, found at the root
9 // of the RDKit source tree.
10 //
11 #ifndef _RD_MOL_FILE_STEREOCHEM_H_
12 #define _RD_MOL_FILE_STEREOCHEM_H_
13 
14 #include <GraphMol/RDKitBase.h>
15 
16 namespace RDKit {
17  void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf);
18  void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf);
19  void WedgeMolBonds(ROMol &mol, const Conformer *conf);
20  INT_MAP_INT pickBondsToWedge(const ROMol &mol);
21  void ClearSingleBondDirFlags(ROMol &mol);
22  Bond::BondDir DetermineBondWedgeState(const Bond *bond,
23  const INT_MAP_INT &wedgeBonds,
24  const Conformer *conf);
25 
26 }
27 #endif
pulls in the core RDKit functionality
void WedgeMolBonds(ROMol &mol, const Conformer *conf)
void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
BondDir
the bond&#39;s direction (for chirality)
Definition: Bond.h:81
std::map< int, int > INT_MAP_INT
Definition: types.h:185
Bond::BondDir DetermineBondWedgeState(const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf)
INT_MAP_INT pickBondsToWedge(const ROMol &mol)
void ClearSingleBondDirFlags(ROMol &mol)
void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)