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  1. Script_im Script_im Public

    Forked from Goodman-lab/Script_im

    Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3

    Jupyter Notebook

  2. CSearch_alignmol CSearch_alignmol Public

    Forked from Goodman-lab/CSearch_alignmol

    Processing macromodel output file with alignmol function from RDkit

    Jupyter Notebook

  3. bifucating_product_ratio_prediction bifucating_product_ratio_prediction Public

    Scripts and data supporting "Computations in the studies of bifurcating reactions and reaction dynamic controls"

    Python

  4. PF1018_DA PF1018_DA Public

    Scripts supporting 'Computational elucidation of the mechanism by which a pericyclase controls periselectivity in the biosynthesis of natural product (–)-PF-1018'

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  5. CONFPASS CONFPASS Public

    Forked from Goodman-lab/CONFPASS

    Conformer Prioritizations & Analysis for DFT reoptimisations

    Python

  6. VRAI-selectivity VRAI-selectivity Public

    Forked from Goodman-lab/VRAI-selectivity

    Codes from VRAI-selectivity: calculation of selectivity beyond transition state theory publication

    Python