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
23
stars
20
forks
source link
Revert "Fixes for the Rosetta integration script" #20
Reverts BCLCommons/bcl#17