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    • An open-source Python package for generation of SMART probe pockets and calculation of molecular descriptors.
      Python
      MIT License
      1100Updated Dec 23, 2024Dec 23, 2024
    • Jupyter Notebook
      MIT License
      1000Updated Nov 24, 2024Nov 24, 2024
    • automated collection and processing of molecular properties from Gaussian jobs
      Jupyter Notebook
      MIT License
      4200Updated Oct 2, 2024Oct 2, 2024
    • Jupyter Notebook
      MIT License
      0110Updated Jul 24, 2024Jul 24, 2024
    • Python
      0000Updated Jul 12, 2024Jul 12, 2024
    • Use of HoloViews (Bokeh backend) to generate interactive models and chemical space plots
      Jupyter Notebook
      MIT License
      1000Updated May 10, 2024May 10, 2024
    • CopperMap

      Public
      Cu-catalyzed C–N coupling prediction tool
      Jupyter Notebook
      MIT License
      0100Updated Dec 18, 2023Dec 18, 2023
    • Optimized geometries and notebooks used in the Ullmann project
      Jupyter Notebook
      0200Updated Dec 16, 2023Dec 16, 2023
    • DFT calculation of hydration equilibria for a series of saxitoxin (STX) derivatives (collaboration with the Looper Lab, University of Utah)
      MIT License
      0000Updated Dec 12, 2023Dec 12, 2023
    • Jupyter Notebook
      MIT License
      0000Updated Feb 14, 2023Feb 14, 2023
    • 10.26434/chemrxiv-2022-qqxd1
      Jupyter Notebook
      Creative Commons Zero v1.0 Universal
      2800Updated Oct 26, 2022Oct 26, 2022
    • Jupyter Notebook
      0200Updated Jun 15, 2022Jun 15, 2022
    • Multistep notebook workflow for processing and filtering very large lists of molecules and scraping for commercial availability.
      Jupyter Notebook
      0200Updated May 1, 2022May 1, 2022
    • Jupyter Notebook
      MIT License
      0100Updated Jan 28, 2022Jan 28, 2022
    • Threshold

      Public
      Python tool to assess data for single-parameter thresholds
      Jupyter Notebook
      MIT License
      2700Updated Dec 6, 2021Dec 6, 2021
    • Code for J. Am. Chem. Soc. 2021, 143, 20, 7859–7867
      Jupyter Notebook
      MIT License
      0200Updated Jul 23, 2021Jul 23, 2021