RDKit
Open-source cheminformatics and machine learning.
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Deprecated List
Member RDKit::clearMolBlockWedgingInfo (ROMol &mol)
use Chirality::clearMolBlockWedgingInfo instead
Member RDKit::ClearSingleBondDirFlags (ROMol &mol)
, please use MolOps::clearSingleBondDirFlags instead
Member RDKit::DetermineBondWedgeState (const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
use Chirality::detail::determineBondWedgeState instead
Member RDKit::DetermineBondWedgeState (const Bond *bond, const std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &wedgeBonds, const Conformer *conf)
use Chirality::detail::determineBondWedgeState instead
Member RDKit::invertMolBlockWedgingInfo (ROMol &mol)
use Chirality::invertMolBlockWedgingInfo instead
Member RDKit::MMFF::setMMFFAromaticity (RWMol &mol)
, please use MolOps::setMMFFAromaticity instead
Member RDKit::MolOps::detectBondStereochemistry (ROMol &mol, int confId=-1)
: this function will be removed in a future release. Use setDoubleBondNeighborDirections() instead
Member RDKit::reapplyMolBlockWedging (ROMol &mol)
use Chirality::reapplyMolBlockWedging instead
Member RDKit::WedgeBond (Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
use Chirality::wedgeBond instead
Member RDKit::WedgeMolBonds (ROMol &mol, const Conformer *conf)
use Chirality::wedgeMolBonds instead