RDKit
Open-source cheminformatics and machine learning.
MolFileStereochem.h
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1 //
2 // Copyright (C) 2004-2017 Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #ifndef RD_MOL_FILE_STEREOCHEM_H
12 #define RD_MOL_FILE_STEREOCHEM_H
13 
14 #include <GraphMol/RDKitBase.h>
15 
16 namespace RDKit {
17 //! deprecated, please use MolOps::assignChiralTypesFromBondDirs instead
18 RDKIT_FILEPARSERS_EXPORT void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf);
19 //! deprecated, please use MolOps::detectBondStereoChemistry instead
20 RDKIT_FILEPARSERS_EXPORT void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf);
21 RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf);
22 RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx, const Conformer *conf);
26  unsigned int fromAtomIdx,
27  const Conformer *conf);
29  const INT_MAP_INT &wedgeBonds,
30  const Conformer *conf);
31 }
32 #endif
#define RDKIT_FILEPARSERS_EXPORT
Definition: export.h:216
RDKIT_FILEPARSERS_EXPORT void ClearSingleBondDirFlags(ROMol &mol)
pulls in the core RDKit functionality
Std stuff.
Definition: Atom.h:30
RDKIT_FILEPARSERS_EXPORT INT_MAP_INT pickBondsToWedge(const ROMol &mol)
BondDir
the bond&#39;s direction (for chirality)
Definition: Bond.h:83
std::map< int, int > INT_MAP_INT
Definition: types.h:291
RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)
deprecated, please use MolOps::assignChiralTypesFromBondDirs instead
RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
deprecated, please use MolOps::detectBondStereoChemistry instead