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34 lines
1.5 KiB
C++
34 lines
1.5 KiB
C++
//
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// Copyright (C) 2004-2017 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef RD_MOL_FILE_STEREOCHEM_H
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#define RD_MOL_FILE_STEREOCHEM_H
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#include <GraphMol/RDKitBase.h>
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namespace RDKit {
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//! deprecated, please use MolOps::assignChiralTypesFromBondDirs instead
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RDKIT_FILEPARSERS_EXPORT void DetectAtomStereoChemistry(RWMol &mol,
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const Conformer *conf);
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//! deprecated, please use MolOps::detectBondStereoChemistry instead
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RDKIT_FILEPARSERS_EXPORT void DetectBondStereoChemistry(ROMol &mol,
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const Conformer *conf);
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RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf);
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RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx,
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const Conformer *conf);
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RDKIT_FILEPARSERS_EXPORT INT_MAP_INT pickBondsToWedge(const ROMol &mol);
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RDKIT_FILEPARSERS_EXPORT void ClearSingleBondDirFlags(ROMol &mol);
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RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(
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const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf);
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RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(
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const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf);
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} // namespace RDKit
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#endif
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