RDKit: MolFileStereochem.h Source File

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00001 // $Id: MolFileStereochem.h 1528 2010-09-26 17:04:37Z glandrum $
00002 //
00003 //  Copyright (C) 2004-2006 Rational Discovery LLC
00004 //
00005 //   @@ All Rights Reserved @@
00006 //  This file is part of the RDKit.
00007 //  The contents are covered by the terms of the BSD license
00008 //  which is included in the file license.txt, found at the root
00009 //  of the RDKit source tree.
00010 //
00011 #ifndef _RD_MOL_FILE_STEREOCHEM_H_
00012 #define _RD_MOL_FILE_STEREOCHEM_H_
00013 
00014 #include <GraphMol/RDKitBase.h>
00015 
00016 namespace RDKit {
00017   void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf);
00018   void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf);
00019   void WedgeMolBonds(ROMol &mol, const Conformer *conf);
00020   INT_MAP_INT pickBondsToWedge(const ROMol &mol);
00021   void ClearSingleBondDirFlags(ROMol &mol);
00022   Bond::BondDir DetermineBondWedgeState(const Bond *bond,
00023                                         const INT_MAP_INT &wedgeBonds,
00024                                         const Conformer *conf);
00025 
00026 }
00027 #endif