def __init__(self, target, fp_type, score_modifier: ScoreModifier = None) -> None:
"""
Args:
target: target molecule
fp_type: fingerprint type
score_modifier: score modifier
"""
super().__init__(score_modifier=score_modifier)
self.target = target
self.fp_type = fp_type
target_mol = smiles_to_rdkit_mol(target)
if target_mol is None:
raise RuntimeError(f'The similarity target {target} is not a valid molecule.')
self.ref_fp = get_fingerprint(target_mol, self.fp_type)
def score_mol(self, mol: Chem.Mol) -> float:
fp = get_fingerprint(mol, self.fp_type)
return TanimotoSimilarity(fp, self.ref_fp)