diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 4b1c57d4096c1d67a620b90f5b638c0b0fe2410e..895c0875a653555dd597161480fc333505166f0e 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -476,6 +476,9 @@ class LigandScorer: for r in ch.residues: if r.handle.GetHashCode() in ref_residues_hashes: ref_bs.AddResidue(r, mol.ViewAddFlag.INCLUDE_ALL) + if len(ref_bs.residues) == 0: + LogWarning("No residue in proximity of target ligand " + "%s" % str(ligand)) # Find the representations if self.global_chain_mapping: @@ -552,10 +555,6 @@ class LigandScorer: 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(