MolFileStereochem.h
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//
// Copyright (C) 2004-2017 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.
//
#include <RDGeneral/export.h>
#ifndef RD_MOL_FILE_STEREOCHEM_H
#define RD_MOL_FILE_STEREOCHEM_H
#include <GraphMol/RDKitBase.h>
namespace RDKit {
//! deprecated, please use MolOps::assignChiralTypesFromBondDirs instead
RDKIT_FILEPARSERS_EXPORT void DetectAtomStereoChemistry(RWMol &mol,
const Conformer *conf);
//! deprecated, please use MolOps::detectBondStereoChemistry instead
RDKIT_FILEPARSERS_EXPORT void DetectBondStereoChemistry(ROMol &mol,
const Conformer *conf);
RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf);
RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx,
const Conformer *conf);
RDKIT_FILEPARSERS_EXPORT INT_MAP_INT pickBondsToWedge(const ROMol &mol);
RDKIT_FILEPARSERS_EXPORT void ClearSingleBondDirFlags(ROMol &mol);
RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(
const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf);
RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(
const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf);
} // namespace RDKit
#endif
RDKit::DetermineBondWedgeState
RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKit::DetectAtomStereoChemistry
RDKIT_FILEPARSERS_EXPORT void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)
deprecated, please use MolOps::assignChiralTypesFromBondDirs instead
RDKit::WedgeBond
RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKit::WedgeMolBonds
RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT
#define RDKIT_FILEPARSERS_EXPORT
Definition: export.h:216
RDKit::pickBondsToWedge
RDKIT_FILEPARSERS_EXPORT INT_MAP_INT pickBondsToWedge(const ROMol &mol)
RDKit::ClearSingleBondDirFlags
RDKIT_FILEPARSERS_EXPORT void ClearSingleBondDirFlags(ROMol &mol)
RDKitBase.h
pulls in the core RDKit functionality
RDKit::DetectBondStereoChemistry
RDKIT_FILEPARSERS_EXPORT void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
deprecated, please use MolOps::detectBondStereoChemistry instead
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::INT_MAP_INT
std::map< int, int > INT_MAP_INT
Definition: types.h:292
RDKit::Bond::BondDir
BondDir
the bond's direction (for chirality)
Definition: Bond.h:83
export.h