pymolresponse.interfaces.dalton package

Submodules

pymolresponse.interfaces.dalton.utils module

pymolresponse.interfaces.dalton.utils.clean_dalton_label(original_label: str) → str

Operator/integral labels in DALTON are in uppercase and may have spaces in them; replace spaces with underscores and make all letters lowercase.

>>> clean_dalton_label("PSO 002")
'pso_002'

pymolresponse.interfaces.dalton.utils.dalton_label_to_operator(label: str) → Operator

Module contents