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  1. HArD HArD Public

    database of DFT computed descriptors for ~31,500 mono substituted heteroaryl

    Python 9 1

  2. photobiocat-3comp-radical-coupling photobiocat-3comp-radical-coupling Public

    code for "Diversity-oriented photobiocatalytic synthesis via stereoselective three-component radical coupling"

    Python

  3. jvalegre/aqme jvalegre/aqme Public

    Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer gene…

    Python 129 31