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  1. Liu-group/AutoSolvate Liu-group/AutoSolvate Public

    Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

    Python 48 12

  2. BCLCommons/bcl BCLCommons/bcl Public

    The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The…

    C++ 23 19