cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow
https://cole-group.github.io/FEgrow/
MIT License
115 stars 19 forks source link

Gnina error handling #39

Closed bieniekmateusz closed 1 year ago

bieniekmateusz commented 1 year ago

Gnina sometimes doesn't return any output, leading to a broken dataframe in pandas, and the error "of different lengths when assembling a dataframe". Here we make the gnina errors explicit.

bieniekmateusz commented 1 year ago

@BenCree