drugforge.docking.analysis.calculate_tanimoto_oe
- drugforge.docking.analysis.calculate_tanimoto_oe(refmol: Ligand, fitmol: Ligand, compute_type: TanimotoType = TanimotoType.COMBO)[source]
Calculate the Tanimoto coefficient between two molecules using OpenEye’s shape toolkit.
- Parameters:
refmol (Ligand) – The reference molecule to which the docked molecule is compared.
fitmol (Ligand) – The docked molecule to be compared to the reference molecule.
- Returns:
The Tanimoto coefficient between the two molecules.
- Return type:
float