diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index 9c70da340ff1e03f376a0718248ec9b0599afacd..61682141376cbe2b98cfa42c753255ab7d347769 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -350,7 +350,10 @@ def _Process(model, model_ligands, reference, reference_ligands, args): lddt_pli["reference_ligand"] = reference_ligands_map[ lddt_pli.pop("target_ligand")] lddt_pli["model_ligand"] = model_key - lddt_pli["transform"] = str(lddt_pli["transform"]) + transform_data = lddt_pli["transform"].data + lddt_pli["transform"] = [transform_data[i:i + 4] + for i in range(0, len(transform_data), + 4)] out["lddt_pli"][model_key] = lddt_pli if args.rmsd: @@ -361,7 +364,9 @@ def _Process(model, model_ligands, reference, reference_ligands, args): rmsd["reference_ligand"] = reference_ligands_map[ rmsd.pop("target_ligand")] rmsd["model_ligand"] = model_key - rmsd["transform"] = str(rmsd["transform"]) + transform_data = rmsd["transform"].data + rmsd["transform"] = [transform_data[i:i + 4] + for i in range(0, len(transform_data), 4)] out["rmsd"][model_key] = rmsd return out