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PatWalters / rd_filters

A script to run structural alerts using the RDKit and ChEMBL
MIT License
125 stars 37 forks source link

Revamp and simplify code, tests, build; add CI/CD #27

Open dmyersturnbull opened 1 year ago

dmyersturnbull commented 1 year ago

Goals: simplify, allow easier programmatic access, stream to output (rather than building up in memory first), enable Unix pipes, optionally or preferentially stream JSON, allow CSV/JSON/TSV everywhere, remove Pandas and dead Python versions, reduce maintenance cost & total amount of code, streamline build, add CI, and publish on PyPi

This should also resolve #9, #14, #16, and #25. This is a draft, and I'd like to make it use stdin and also output JSON rather than text. @PatWalters Let me know what you think!

PatWalters commented 1 year ago

This looks great. Thanks for the updates and additions.