Different conformations overwrite each other
If multiple input molecules are the same molecule in different conformations, they are written to the same filename, so only the last one gets saved.
GitLab will be updated on 12-Feb-2026 between 12:00 and 14:00. There may be small periods of service instability.
If multiple input molecules are the same molecule in different conformations, they are written to the same filename, so only the last one gets saved.