diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 5739ffd47d3cc120b1c585b392e94ca96f7bed5d..008719d187af5161095fd75effb6d3ce5aedf825 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -437,6 +437,7 @@ class LigandScorer: "chain_mapping": binding_site.GetFlatChainMapping(), "lddt_bs": binding_site.lDDT, "bb_rmsd": binding_site.bb_rmsd, + "transform": binding_site.transform, "bs_num_res": len(binding_site.substructure.residues), "bs_num_overlap_res": len(binding_site.ref_residues), "target_ligand": target_ligand, @@ -464,6 +465,7 @@ class LigandScorer: "chain_mapping": binding_site.GetFlatChainMapping(), "lddt_bs": binding_site.lDDT, "bb_rmsd": binding_site.bb_rmsd, + "transform": binding_site.transform, "bs_num_res": len(binding_site.substructure.residues), "bs_num_overlap_res": len(binding_site.ref_residues), "target_ligand": target_ligand, @@ -664,6 +666,7 @@ class LigandScorer: * `bs_num_overlap_res`: number of residues in the model overlapping with the target binding site. * `bb_rmsd`: the RMSD of the binding site backbone after superposition + * `transform`: transformation to superpose the model onto the target * `target_ligand`: residue handle of the target ligand * `model_ligand`: residue handle of the model ligand * `chain_mapping`: local chain mapping as a dictionary, with target @@ -717,6 +720,7 @@ class LigandScorer: with the target binding site. * `bb_rmsd`: the RMSD of the binding site backbone after superposition. Note: not used for lDDT-PLI computation. + * `transform`: transformation to superpose the model onto the target * `target_ligand`: residue handle of the target ligand * `model_ligand`: residue handle of the model ligand * `chain_mapping`: local chain mapping as a dictionary, with target