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Hotfix radius issue, introduces one error.
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orionarcher committed May 8, 2024
1 parent 7eed683 commit ab4b255
Showing 1 changed file with 1 addition and 3 deletions.
4 changes: 1 addition & 3 deletions solvation_analysis/solute.py
Original file line number Diff line number Diff line change
Expand Up @@ -597,9 +597,7 @@ def _prepare(self):
# generate and save plots
if name not in self.radii.keys():
self.radii[name] = self.kernel(bins, data, **self.kernel_kwargs)
calculated_radii = set(
[name for name, radius in self.radii.items() if not np.isnan(radius)]
)
calculated_radii = set([name for name, radius in self.radii.items() if radius])
missing_solvents = set(self.solvents.keys()) - calculated_radii
missing_solvents_str = " ".join([str(i) for i in missing_solvents])
assert len(missing_solvents) == 0, (
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