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BCLCommons / bcl

The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The cheminformatics toolkit contains customizable tools for the design, processing, and analysis of small molecules for computer-aided drug discovery.
MIT License
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Transfer Sergey's pybcl branch from the old private repo #16

Closed roccomoretti closed 8 months ago

roccomoretti commented 10 months ago

@lyskov Made a number of changes for the pybcl branch in the RosettaCommons BCL repo, which is based off of the old, pre-MIT private repo. (These were merged with https://github.com/RosettaCommons/bcl/pull/14 )

This PR attempts to graft those changes back onto the public version of the repository.

lyskov commented 10 months ago

Thank you @roccomoretti for transferring it to public BCL repo!

lyskov commented 8 months ago

Awesome, - thank you for taking care of this @roccomoretti @brownbp1 !