From e2e8a0849e433fb9c7aef8aa241c85ac88a47aa1 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Mon, 6 Feb 2023 13:51:49 +0100
Subject: [PATCH] fix: SCHWED-5783 catch absence of ligands
Raise a ValueError upon initialization.
---
modules/mol/alg/pymod/ligand_scoring.py | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index d03caf265..6d1a25ad9 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -136,12 +136,16 @@ class LigandScorer:
self.target_ligands = self._extract_ligands(self.target)
else:
self.target_ligands = self._prepare_ligands(self.target, target, target_ligands)
+ if len(self.target_ligands) == 0:
+ raise ValueError("No ligands in the target")
# Extract ligands from model
if model_ligands is None:
self.model_ligands = self._extract_ligands(self.model)
else:
self.model_ligands = self._prepare_ligands(self.model, model, model_ligands)
+ if len(self.model_ligands) == 0:
+ raise ValueError("No ligands in the model")
self._chain_mapper = chain_mapper
self.resnum_alignments = resnum_alignments
--
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