From 885b536de2cd0c8dab5ca126d170c08b4a16f1b9 Mon Sep 17 00:00:00 2001 From: Orion Cohen <27712051+orionarcher@users.noreply.github.com> Date: Thu, 3 Aug 2023 13:03:00 -0700 Subject: [PATCH] Update speciation.py Backticks are needed to handle special characters in solvent names. --- solvation_analysis/speciation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/solvation_analysis/speciation.py b/solvation_analysis/speciation.py index b6e88b8..cab03d1 100644 --- 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)