Merge pull request #90 from MDAnalysis/add-backticks-to-pandas-query()

Update speciation.py to use backticks in query()
MDAnalysis · Aug 14, 2023 · 055cbd9 · 055cbd9
2 parents 8a1f2a9 + 885b536
commit 055cbd9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/solvation_analysis/speciation.py b/solvation_analysis/speciation.py
@@ -167,7 +167,7 @@ def _solvent_co_occurrence(self):
  actual_solvents_list = []
  for solvent in self.speciation_data.columns.values:
  # calculate number of available coordinating solvent slots
- shells_w_solvent = self.speciation_data.query(f'{solvent} > 0')
+ shells_w_solvent = self.speciation_data.query(f'`{solvent}` > 0')
  n_solvents = shells_w_solvent.sum()
  # calculate expected number of coordinating solvents
  n_coordination_slots = n_solvents.sum() - len(shells_w_solvent)