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?
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.