16 namespace StructureCheck {
24 bool use_charge =
false);
27 const std::vector<Neighbourhood> &nbp,
bool verbose);
29 const std::vector<unsigned> &atom_ring_status,
30 const std::vector<Neighbourhood> &nbp,
bool verbose);
34 const std::vector<std::pair<AugmentedAtom, AugmentedAtom> > &aapair,
bool verbose);
RDKIT_STRUCTCHECKER_EXPORT bool CheckAtoms(const ROMol &mol, const std::vector< AugmentedAtom > &good_atoms, bool verbose)
RWMol is a molecule class that is intended to be edited.
RDKIT_STRUCTCHECKER_EXPORT bool RecMatch(const ROMol &mol, unsigned atomIdx, const AugmentedAtom &aa, const std::vector< Neighbourhood > &nbp, bool verbose)
Contains the public API of the StructChecker.
RDKIT_STRUCTCHECKER_EXPORT bool TransformAugmentedAtoms(RWMol &mol, const std::vector< std::pair< AugmentedAtom, AugmentedAtom > > &aapair, bool verbose)
RDKIT_STRUCTCHECKER_EXPORT bool 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 isBondTypeMatch(const RDKit::Bond &b, AABondType lbt)
RDKIT_STRUCTCHECKER_EXPORT RDKit::Bond::BondType convertBondType(AABondType bt)
RDKIT_STRUCTCHECKER_EXPORT bool LigandMatches(const Atom &a, const Bond &b, const Ligand &l, bool use_charge=false)
class for representing a bond
#define RDKIT_STRUCTCHECKER_EXPORT
RDKIT_STRUCTCHECKER_EXPORT unsigned getAtomicNumber(const std::string symbol)
RDKIT_STRUCTCHECKER_EXPORT bool AtomSymbolMatch(const std::string symbol, const std::string pattern)
The class for representing atoms.