diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 51187eb5df2f7a63c3334a2b4fd2302c67a47706..ca90b7e0038ae030c33e3f65279b41a9aacaccea 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -265,9 +265,11 @@ class LigandScorer: if res.entity.handle == old_entity.handle: # Residue is already in copied entity. We only need to grab it new_res = new_entity.FindResidue(res.chain.name, res.number) + LogVerbose("Ligand residue %s already in entity" % res.handle.qualified_name) else: # Residue is not part of the entity, need to copy it first new_res = _copy_residue(res.handle) + LogVerbose("Copied ligand residue %s" % res.handle.qualified_name) new_res.SetIsLigand(True) return new_res @@ -384,13 +386,14 @@ class LigandScorer: self._lddt_pli_full_matrix = np.empty( (len(self.target_ligands), len(self.model_ligands)), dtype=dict) for target_i, target_ligand in enumerate(self.target_ligands): - LogDebug("Compute RMSD for target ligand %s" % target_ligand) + LogVerbose("Analyzing target ligand %s" % target_ligand) for binding_site in self._get_binding_sites(target_ligand): if len(binding_site.substructure.residues) == 0: LogWarning("No residue in proximity of target ligand " "%s" % str(target_ligand)) continue # next binding site + LogVerbose("Found binding site with chain mapping %s" % (binding_site.GetFlatChainMapping())) ref_bs_ent = self._build_binding_site_entity( target_ligand, binding_site.ref_residues, @@ -412,14 +415,15 @@ class LigandScorer: model_ligand, target_ligand, substructure_match=self.substructure_match, by_atom_index=True) + LogVerbose("Ligands %s and %s symmetry match" % ( + str(model_ligand), str(target_ligand))) except NoSymmetryError: # Ligands are different - skip - LogDebug("No symmetry between %s and %s" % ( + LogVerbose("No symmetry between %s and %s" % ( str(model_ligand), str(target_ligand))) continue - LogDebug("Compute RMSD for model ligand %s" % model_ligand) - + #LogVerbose("Compute RMSD for model ligand %s" % model_ligand) rmsd = SCRMSD(model_ligand, target_ligand, transformation=binding_site.transform, substructure_match=self.substructure_match)