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RDKit
Open-source cheminformatics and machine learning.
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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_VECT > | countChiralNbrs (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) |
RDKIT_GRAPHMOL_EXPORT std::pair< bool, INT_VECT > RDKit::Chirality::detail::countChiralNbrs | ( | const ROMol & | mol, |
int | noNbrs | ||
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RDKIT_GRAPHMOL_EXPORT Bond::BondDir RDKit::Chirality::detail::determineBondWedgeState | ( | const Bond * | bond, |
const INT_MAP_INT & | wedgeBonds, | ||
const Conformer * | conf | ||
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RDKIT_GRAPHMOL_EXPORT Bond::BondDir RDKit::Chirality::detail::determineBondWedgeState | ( | const Bond * | bond, |
unsigned int | fromAtomIdx, | ||
const Conformer * | conf | ||
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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 | ||
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RDKIT_GRAPHMOL_EXPORT void RDKit::Chirality::detail::setStereoanyFromSquiggleBond | ( | ROMol & | mol, |
Bond * | bond, | ||
Bond::BondStereo | stereo = Bond::STEREOANY |
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