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Fix silent error #19

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Merged
ale94mleon merged 1 commit into from
Sep 27, 2025
Merged

Fix silent error #19

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3 changes: 2 additions & 1 deletion src/moldrug/fitness.py
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Original file line number Diff line number Diff line change
Expand Up @@ -340,7 +340,8 @@ def _vinadock(
cmd_vina_str += f" --{constraint_type}"
else:
raise Exception("constraint_type only admit two possible values: score_only, local_only.")

if not isinstance(constraint_ref, Chem.rdchem.Mol):
raise ValueError(f"Invalid constraint_ref = {constraint_ref}. MUST be of Chem.rdchem.Mol type")
# Generate constrained conformer
try:
out_mol = constraintconf.generate_conformers(
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