search

OpenFreeEnergy / openfe-benchmarks

MIT License
8 stars 1 forks source link

Network -> LigandNetwork #7

Closed dotsdl closed 1 year ago

dotsdl commented 1 year ago

Changes to accommodate recent changes in openfe: https://github.com/OpenFreeEnergy/openfe/commit/e30864c557e2452c8a1b9dc6a7ecd00ed58960e3

dotsdl commented 1 year ago

No worries, I'll keep using this branch as a band-aid for tests in alchemiscale.

IAlibay commented 1 year ago

Not sure if cannot import name 'SmallMoleculeComponent' from 'openfe.setup' is down to openfe not having sufficiently updated?

dotsdl commented 1 year ago

Not sure what's broken here currently, but I have at least the imports fixed AFAICT. Looks like some interaction with the OpenFF Toolkit may be busted?

IAlibay commented 1 year ago

Not sure what's broken here currently, but I have at least the imports fixed AFAICT. Looks like some interaction with the OpenFF Toolkit may be busted?

I suspect this is down to the latest openfe & gufe not being compatible with off-tk<0.11?