psiresp.moleculebase.BaseMolecule

pydantic model psiresp.moleculebase.BaseMolecule[source]

Fields

qcmol (qcelemental.models.molecule.Molecule)

field qcmol: qcelemental.models.molecule.Molecule [Required]

generate_atom_combinations(n_combinations=None)[source]

get_hash()

get_smarts_matches(smiles)[source]

qcmol_with_coordinates(coordinates, units='angstrom')[source]

to_smiles(mapped=True)[source]

property coordinates

property n_atoms

property rdmol

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