RDKit
Open-source cheminformatics and machine learning.
MolFileStereochem.h
Go to the documentation of this file.
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
19  const Conformer *conf);
20 //! deprecated, please use MolOps::detectBondStereoChemistry instead
22  const Conformer *conf);
23 RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf);
24 RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx,
25  const Conformer *conf);
29  const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf);
31  const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf);
32 } // namespace RDKit
33 #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