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RDKit
Open-source cheminformatics and machine learning.
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#include <GraphMol/RDKitBase.h>
Go to the source code of this file.
Namespaces | |
RDKit | |
Includes a bunch of functionality for handling Atom and Bond queries. | |
Functions | |
void | RDKit::DetectAtomStereoChemistry (RWMol &mol, const Conformer *conf) |
void | RDKit::DetectBondStereoChemistry (ROMol &mol, const Conformer *conf) |
void | RDKit::WedgeMolBonds (ROMol &mol, const Conformer *conf) |
INT_MAP_INT | RDKit::pickBondsToWedge (const ROMol &mol) |
void | RDKit::ClearSingleBondDirFlags (ROMol &mol) |
Bond::BondDir | RDKit::DetermineBondWedgeState (const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf) |