drugforge.dataviz.plip.compute_fint_score

drugforge.dataviz.plip.compute_fint_score(protein: openeye.oechem.OEMol, pose: openeye.oechem.OEMol, target: TargetTags) → tuple[float, float][source]

Compute the Fitness Interaction Score (FINTscore) given a dict with interactions generated by PLIP.

Parameters:

  • protein (oechem.OEMol) – Protein molecule

  • pose (oechem.OEMol) – Pose molecule

  • target (str) – Target name

Returns:

  • intn_score (float) – Score based purely on interactions, without penalties applied

  • fint_score (float) – FINTscore which is computed as the intn_score with penalties applied