diff --git a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py index 7e22be4aa87ce4815e82992383b1a2b773fa7ab6..9338b484f5f6adad14e993870f5adc4309af9313 100644 --- a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py +++ b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py @@ -451,6 +451,11 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer): already_mapped = set() for mdl_ch in mdl_chains: if mdl_ch not in lddt_chain_mapping: + + if mdl_ch in self._mdl_chains_without_chem_mapping: + # this mdl chain does not map to any trg chain + continue + # check which chain in trg is closest chem_grp_idx = None for i, m in enumerate(self._chem_mapping):