RDCode: MolFileStereochem.h Source File

# MolFileStereochem.h

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    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