RDKit
Open-source cheminformatics and machine learning.
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RDKit::Chirality::detail Namespace Reference

Functions

RDKIT_GRAPHMOL_EXPORT Bond::BondDir determineBondWedgeState (const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
 
RDKIT_GRAPHMOL_EXPORT Bond::BondDir determineBondWedgeState (const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf)
 
RDKIT_GRAPHMOL_EXPORT std::pair< bool, INT_VECTcountChiralNbrs (const ROMol &mol, int noNbrs)
 
RDKIT_GRAPHMOL_EXPORT int pickBondToWedge (const Atom *atom, const ROMol &mol, const INT_VECT &nChiralNbrs, const INT_MAP_INT &resSoFar, int noNbrs)
 
RDKIT_GRAPHMOL_EXPORT void setStereoanyFromSquiggleBond (ROMol &mol, Bond *bond, Bond::BondStereo stereo=Bond::STEREOANY)
 

Function Documentation

◆ countChiralNbrs()

RDKIT_GRAPHMOL_EXPORT std::pair< bool, INT_VECT > RDKit::Chirality::detail::countChiralNbrs ( const ROMol mol,
int  noNbrs 
)

◆ determineBondWedgeState() [1/2]

RDKIT_GRAPHMOL_EXPORT Bond::BondDir RDKit::Chirality::detail::determineBondWedgeState ( const Bond bond,
const INT_MAP_INT wedgeBonds,
const Conformer conf 
)

◆ determineBondWedgeState() [2/2]

RDKIT_GRAPHMOL_EXPORT Bond::BondDir RDKit::Chirality::detail::determineBondWedgeState ( const Bond bond,
unsigned int  fromAtomIdx,
const Conformer conf 
)

◆ pickBondToWedge()

RDKIT_GRAPHMOL_EXPORT int RDKit::Chirality::detail::pickBondToWedge ( const Atom atom,
const ROMol mol,
const INT_VECT nChiralNbrs,
const INT_MAP_INT resSoFar,
int  noNbrs 
)

◆ setStereoanyFromSquiggleBond()

RDKIT_GRAPHMOL_EXPORT void RDKit::Chirality::detail::setStereoanyFromSquiggleBond ( ROMol mol,
Bond bond,
Bond::BondStereo  stereo = Bond::STEREOANY 
)