RDKit
Open-source cheminformatics and machine learning.
MolFileStereochem.h File Reference

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Namespaces

namespace  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)
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