choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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CDDData : experimental compound data export #172

Closed dotsdl closed 2 years ago

dotsdl commented 2 years ago

This PR completes the CDDData.generate_experimental_compound_data method, yielding an ExperimentalCompoundDataUpdate object that can be consumed by e.g. fah-xchem compound-series analyze.

This method will be callable via the CLI using fah-xchem cdd generate-experimental-compound-data.

Status

[x] Ready to go

codecov-commenter commented 2 years ago

Codecov Report

Merging #172 (20ff168) into master (3d3728e) will increase coverage by 12.96%. The diff coverage is 88.83%.

dotsdl commented 2 years ago

@jchodera this PR is ready for review!

dotsdl commented 2 years ago

Need to add in a usage example of the cdddata component.