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