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Unverified Commit e2e8a084 authored by Xavier Robin's avatar Xavier Robin
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fix: SCHWED-5783 catch absence of ligands

Raise a ValueError upon initialization.
parent 1494e7dd
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...@@ -136,12 +136,16 @@ class LigandScorer: ...@@ -136,12 +136,16 @@ class LigandScorer:
self.target_ligands = self._extract_ligands(self.target) self.target_ligands = self._extract_ligands(self.target)
else: else:
self.target_ligands = self._prepare_ligands(self.target, target, target_ligands) 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 # Extract ligands from model
if model_ligands is None: if model_ligands is None:
self.model_ligands = self._extract_ligands(self.model) self.model_ligands = self._extract_ligands(self.model)
else: else:
self.model_ligands = self._prepare_ligands(self.model, model, model_ligands) 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._chain_mapper = chain_mapper
self.resnum_alignments = resnum_alignments self.resnum_alignments = resnum_alignments
......
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