RDCode: MolFileStereochem.h Source File

00001 // $Id: MolFileStereochem.h 830 2008-09-19 09:40:15Z glandrum $
00002 //
00003 //  Copyright (C) 2004-2006 Rational Discovery LLC
00004 //
00005 //   @@ All Rights Reserved  @@
00006 //
00007 #ifndef _RD_MOL_FILE_STEREOCHEM_H_
00008 #define _RD_MOL_FILE_STEREOCHEM_H_
00009 
00010 #include <GraphMol/RDKitBase.h>
00011 
00012 namespace RDKit {
00013   void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf);
00014   void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf);
00015   void WedgeMolBonds(ROMol &mol, const Conformer *conf);
00016   INT_MAP_INT pickBondsToWedge(const ROMol &mol);
00017   void ClearSingleBondDirFlags(ROMol &mol);
00018   Bond::BondDir DetermineBondWedgeState(const Bond *bond,
00019                                         const INT_MAP_INT &wedgeBonds,
00020                                         const Conformer *conf);
00021 
00022 }
00023 #endif