From 3575123c7a82e1af632d7174575f5b417c5acfee Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Tue, 20 Aug 2024 13:38:19 +0200
Subject: [PATCH] Raise an error for nucleic acids in DockQ
---
modules/mol/alg/pymod/scoring.py | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 4b178dc24..13cc7615e 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()
--
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