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Add tests for all necessary solvent types #3

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IAlibay opened this issue Sep 23, 2024 · 1 comment
Open

Add tests for all necessary solvent types #3

IAlibay opened this issue Sep 23, 2024 · 1 comment
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@IAlibay
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IAlibay commented Sep 23, 2024

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.

@IAlibay IAlibay modified the milestones: v0.1.0, v0.0.1 Sep 24, 2024
@lilyminium
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lilyminium commented Oct 1, 2024

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

extra-nice-to-have-solvents.smi.txt

all-unique-solvent-smiles.smi.txt

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