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With the current setup in openfe every time a molecule gets loaded with user-set partial charges the user receives a warning Partial charges have been provided, these will preferentially be used instead of generating new partial charges. This becomes a bit much when we're loading hundreds of molecules in production, especially when we load/de-load the set of molecules multiple times during prep and setup steps ahead of simulations.
Is there a way to log this more elegantly, or potentially expose a flag for users to disable this warning?
Thanks @JenkeScheen , we'll give it a think - possibly shifting to logging rather than warnings. I'm going to triage this as "low prioirity", but please do let me know if you feel it isn't.
With the current setup in
openfe
every time a molecule gets loaded with user-set partial charges the user receives a warningPartial charges have been provided, these will preferentially be used instead of generating new partial charges
. This becomes a bit much when we're loading hundreds of molecules in production, especially when we load/de-load the set of molecules multiple times during prep and setup steps ahead of simulations.Is there a way to log this more elegantly, or potentially expose a flag for users to disable this warning?
We've now gotten around this by just ignoring this warning but an
openfe
-side solution would be preferable: https://github.com/asapdiscovery/asapdiscovery/blob/main/asapdiscovery-alchemy/asapdiscovery/alchemy/cli/cli.pyThe text was updated successfully, but these errors were encountered: