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Update ExplicitMoleculeComponent warning to provide molecule name #720

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Update ExplicitMoleculeComponent warning to provide molecule name #720

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ea2c993
Update warning to be more meaningful
Jan 28, 2026
d22e2fe
Merge branch 'main' into hyd_warning
IAlibay Feb 2, 2026
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2 changes: 1 addition & 1 deletion gufe/components/explicitmoleculecomponent.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ def __init__(self, rdkit: RDKitMol, name: str = ""):

if not any(atom.GetAtomicNum() == 1 for atom in rdkit.GetAtoms()):
warnings.warn(
"Molecule doesn't have any hydrogen atoms present. "
f"Molecule, {name}, doesn't have any hydrogen atoms present. "
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@atravitz atravitz Feb 2, 2026

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Suggested change
f"Molecule, {name}, doesn't have any hydrogen atoms present. "
f"Molecule (name='{name}') doesn't have any hydrogen atoms present. "

It's valid for the name to be an empty string, so this should make the message less confusing in that case.

"If this is unexpected, consider loading the molecule with `removeHs=False`"
)

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