lilyminium
commented
3 weeks ago As requested from Slack and cross-posting from Slack and email.
min-sage-benchmark-smiles.smi: these are the minimum we'd be after for support, to reproduce the Sage benchmarks. extra-nice-to-have-solvents.smi: these include further solvents that would be great but are only given as a nice-to-have on the off-chance that they're easy, or in case you wanted insight into further work OpenFF might do. Note: these have not been already run with Evaluator so have not been tested. all-unique-solvent-smiles.smi: these are just all the solvents in the previous two files.
min-sage-benchmark-smiles.smi.txt
Related to #2
Solvent packing isn't super stable and often seems to require solvent specific packing parameters. We should at the very least try to make sure we can solvate boxes with all the different necessary solvent types.