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OpenFreeEnergy / alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home
MIT License
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Decrease execution time of tests by switching to formal charges on `SmallMoleculeComponent`s #8

Closed dotsdl closed 4 months ago

dotsdl commented 6 months ago

Currently, it doesn't appear that applying formal charges to the SmallMoleculeComponents in #7 is having any effect. We should troubleshoot and fix to reduce execution time for the CI.

dotsdl commented 4 months ago

Solved as part of #7 with gasteiger charges.