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    30 repositories

    • BNNY

      Public
      associated scripting used to generate and apply the Bidentate N-Donor Ligand Library (BNNY)
      HTML
      •0•1•0•0•Updated Jun 23, 2026Jun 23, 2026

    • XEC_rate_matching

      Public
      correlate rates of OA and XAT of aryl and alkyl substrates with XEC yield.
      Jupyter Notebook
      •0•0•0•0•Updated May 26, 2026May 26, 2026

    • GetProperties

      Public
      Updated version of the GetProperties script with parallelization
      Jupyter Notebook
      •1•0•0•0•Updated May 19, 2026May 19, 2026

    • kraken

      Public
      The updated Kraken workflow
      Python
      •1•2•0•0•Updated May 5, 2026May 5, 2026

    • HT_TSs_Opt

      Public
      This repository contains scripts for high-throughput generation, optimization, and featurization of TSs and catalytic cycle intermediates, along with scripts fo…
      Python
      •
      MIT License
      •1•9•0•0•Updated Apr 9, 2026Apr 9, 2026

    • Get_Properties

      Public
      automated collection and processing of molecular properties from Gaussian jobs
      Jupyter Notebook
      •
      MIT License
      •8•11•1•0•Updated Apr 4, 2026Apr 4, 2026

    • python-modeling

      Public
      Jupyter Notebook
      •3•3•3•0•Updated Mar 16, 2026Mar 16, 2026

    • QueryPubChemVendors

      Public
      Acquires vendor information and SMILES from PubChem by matching InChI Key
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Mar 12, 2026Mar 12, 2026

    • BisphosphineConformerSelection

      Public
      Jupyter Notebook
      •2•0•0•0•Updated Aug 11, 2025Aug 11, 2025

    • Thioetherification-modeling

      Public
      Optimized structures and modeling notebooks used in the thioetherification modeling project
      Jupyter Notebook
      •0•0•0•0•Updated Jul 21, 2025Jul 21, 2025

    • pymol_sterimol_visualization

      Public
      Visualization of MORFEUS sterimol arrows in PyMOL
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Jul 3, 2025Jul 3, 2025

    • Ni-Catalyzed-hDA

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Jun 10, 2025Jun 10, 2025

    • SVM-Pipeline

      Public
      code for Leveraging Data Science to Elucidate Ligand Features for Pd-Catalyzed Enantioretentive N-Arylations of Cyclic α-Substituted Amines in Aqueous Media
      Jupyter Notebook
      •0•0•0•0•Updated Apr 28, 2025Apr 28, 2025

    • Ni_stereoconvergent_coupling

      Public
      Code for https://pubs.acs.org/doi/full/10.1021/jacs.1c08399
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Apr 9, 2025Apr 9, 2025

    • Desulfonylative_Fluorination

      Public
      Modeling scripts and data associated with the Sigman-Sanford lab collaboration on desulfonylative fluorination of heteroaromatics. DOI: pending
      Jupyter Notebook
      •
      MIT License
      •1•1•0•0•Updated Jan 17, 2025Jan 17, 2025

    • SMART-molecular-descriptors

      Public
      An open-source Python package for generation of SMART probe pockets and calculation of molecular descriptors.
      Python
      •
      MIT License
      •4•9•0•0•Updated Dec 23, 2024Dec 23, 2024

    • NCI-Diagnostic-Toolkit

      Public
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Nov 24, 2024Nov 24, 2024

    • small-molecule-partitioning

      Public
      Code for https://doi.org/10.1101/2022.12.19.521099
      Jupyter Notebook
      •
      MIT License
      •0•2•1•0•Updated Jul 24, 2024Jul 24, 2024

    • REMAT-front

      Public
      Front rate software
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jul 17, 2024Jul 17, 2024

    • Multi-Threshold-Analysis-Public

      Public
      Python
      •2•0•0•0•Updated Jul 12, 2024Jul 12, 2024

    • InteractivePlots

      Public
      Use of HoloViews (Bokeh backend) to generate interactive models and chemical space plots
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated May 10, 2024May 10, 2024

    • CopperMap

      Public
      Cu-catalyzed C–N coupling prediction tool
      Jupyter Notebook
      •
      MIT License
      •0•4•0•0•Updated Dec 18, 2023Dec 18, 2023

    • ullmann_project

      Public
      Optimized geometries and notebooks used in the Ullmann project
      Jupyter Notebook
      •0•4•0•0•Updated Dec 16, 2023Dec 16, 2023

    • STX_Hydration_Equilibria

      Public
      DFT calculation of hydration equilibria for a series of saxitoxin (STX) derivatives (collaboration with the Looper Lab, University of Utah)
      MIT License
      •0•0•0•0•Updated Dec 12, 2023Dec 12, 2023

    • enzyme-MLR-GluER

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 14, 2023Feb 14, 2023

    • Multiobjective_Optimization

      Public
      10.26434/chemrxiv-2022-qqxd1
      Jupyter Notebook
      •
      Creative Commons Zero v1.0 Universal
      •2•9•0•0•Updated Oct 26, 2022Oct 26, 2022

    • PHOSS-ligand-set-design

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Jun 15, 2022Jun 15, 2022

    • Commercial_Search

      Public
      Multistep notebook workflow for processing and filtering very large lists of molecules and scraping for commercial availability.
      Jupyter Notebook
      •0•4•0•0•Updated May 1, 2022May 1, 2022

    • Threshold

      Public
      Python tool to assess data for single-parameter thresholds
      Jupyter Notebook
      •
      MIT License
      •2•9•0•0•Updated Dec 6, 2021Dec 6, 2021

    • umap_baran_mediators

      Public
      Code for J. Am. Chem. Soc. 2021, 143, 20, 7859–7867
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Jul 23, 2021Jul 23, 2021
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