MolFileStereochem.h
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// $Id$
//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef _RD_MOL_FILE_STEREOCHEM_H_
#define _RD_MOL_FILE_STEREOCHEM_H_
#include <GraphMol/RDKitBase.h>
namespace RDKit {
void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf);
void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf);
void WedgeMolBonds(ROMol &mol, const Conformer *conf);
INT_MAP_INT pickBondsToWedge(const ROMol &mol);
void ClearSingleBondDirFlags(ROMol &mol);
Bond::BondDir DetermineBondWedgeState(const Bond *bond,
const INT_MAP_INT &wedgeBonds,
const Conformer *conf);
}
#endif
RDKitBase.h
pulls in the core RDKit functionality
RDKit::WedgeMolBonds
void WedgeMolBonds(ROMol &mol, const Conformer *conf)
RDKit::DetectBondStereoChemistry
void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::Bond::BondDir
BondDir
the bond's direction (for chirality)
Definition: Bond.h:81
RDKit::INT_MAP_INT
std::map< int, int > INT_MAP_INT
Definition: types.h:185
RDKit::DetermineBondWedgeState
Bond::BondDir DetermineBondWedgeState(const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf)
RDKit::pickBondsToWedge
INT_MAP_INT pickBondsToWedge(const ROMol &mol)
RDKit::ClearSingleBondDirFlags
void ClearSingleBondDirFlags(ROMol &mol)
RDKit::DetectAtomStereoChemistry
void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)