solvation-analysis icon indicating copy to clipboard operation
solvation-analysis copied to clipboard

Include statistics for `solvents` that aren't participating in solvation

Open orionarcher opened this issue 1 year ago • 0 comments

Currently, if a molecule is included as a solvent but isn't in any solvation shells, it will not be included in various dataframes and dictionaries that tabulate results. This leads to an unpredictable API where I cannot be certain if retrieving a value will work until I know the results.

e.g.

solute =  #  create solute
solute.run()
solute.coordination.coordination_numbers["A_SOLVENT"]  # will this error or not?

orionarcher avatar Aug 17 '23 18:08 orionarcher