diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py index 4b178dc247fa1b309a9c700781a823cadab71bd3..13cc7615eab7157f6be7c3d7b938e77ea641f704 100644 --- a/modules/mol/alg/pymod/scoring.py +++ b/modules/mol/alg/pymod/scoring.py @@ -1122,6 +1122,14 @@ class Scorer: interfaces = cent.interacting_chains interfaces = [(min(x[0],x[1]), max(x[0],x[1])) for x in interfaces] + nuc_seqs = set([s.GetName() for s in self.chain_mapper.polynuc_seqs]) + interface_chains = {c for i in interfaces for c in i} + nuc_interface_chains = interface_chains.intersection(nuc_seqs) + if nuc_interface_chains: + msg = "OST doesn't support nucleic acid chains for DockQ: " + msg += ", ".join(nuc_interface_chains) + raise NotImplementedError(msg) + # select the ones with only peptides involved pep_seqs = set([s.GetName() for s in self.chain_mapper.polypep_seqs]) self._dockq_target_interfaces = list()