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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::StructureCheck | |
Functions | |
RDKIT_STRUCTCHECKER_EXPORT RDKit::Bond::BondType | RDKit::StructureCheck::convertBondType (AABondType bt) |
RDKIT_STRUCTCHECKER_EXPORT AABondType | RDKit::StructureCheck::convertBondType (RDKit::Bond::BondType rdbt) |
RDKIT_STRUCTCHECKER_EXPORT unsigned | RDKit::StructureCheck::getAtomicNumber (const std::string symbol) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::AtomSymbolMatch (const std::string symbol, const std::string pattern) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::LigandMatches (const Atom &a, const Bond &b, const Ligand &l, bool use_charge=false) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::isBondTypeMatch (const RDKit::Bond &b, AABondType lbt) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::RecMatch (const ROMol &mol, unsigned atomIdx, const AugmentedAtom &aa, const std::vector< Neighbourhood > &nbp, bool verbose) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::AAMatch (const ROMol &mol, unsigned i, const AugmentedAtom &aa, const std::vector< unsigned > &atom_ring_status, const std::vector< Neighbourhood > &nbp, bool verbose) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::TransformAugmentedAtoms (RWMol &mol, const std::vector< std::pair< AugmentedAtom, AugmentedAtom >> &aapair, bool verbose) |
RDKIT_STRUCTCHECKER_EXPORT bool | RDKit::StructureCheck::CheckAtoms (const ROMol &mol, const std::vector< AugmentedAtom > &good_atoms, bool verbose) |