diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index f6370d182ba00b8ffe786f064b289831bbda6085..c00374c10cc8ab622dd6756242e61a4e97069e30 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -448,7 +448,6 @@ class LigandScorer: # bb_rmsd = float("inf") self._lddt_pli_full_matrix[target_i, model_i] = { "lddt_pli": 0, - "lddt_local": None, "lddt_pli_n_contacts": None, "rmsd": rmsd, # "symmetry_number": i, @@ -485,8 +484,7 @@ class LigandScorer: if global_lddt > best_lddt: self._lddt_pli_full_matrix[target_i, model_i].update({ "lddt_pli": global_lddt, - "lddt_local": local_lddt, - "lddt_pli_n_contacts": lddt_tot / 8, + "lddt_pli_n_contacts": lddt_tot, }) def _find_ligand_assignment(self, mat1, mat2):