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@Goodman-lab

Goodman Lab

Official GitHub for Prof. Jonathan Goodman's research group. Follow for new innovative computational chemistry software and updates of current releases.
  • 19 followers
  • Yusuf Hamied Department of Chemistry,University of Cambridge.

Pinned

  1. DP5 DP5 Public

    Python workflow for DP5 and DP4 analysis of organic molecules

    Python 172 99

Repositories

Showing 10 of 17 repositories
  • TwoBondChem Public
    Jupyter Notebook 0 0 0 0 Updated May 13, 2024
  • Diamond-Energy-III Public
    Python 0 0 0 0 Updated Apr 22, 2024
  • Diamond-Energy-II Public
    Python 0 0 0 0 Updated Apr 22, 2024
  • Diamond_energy Public
    Python 0 0 0 0 Updated Apr 8, 2024
  • CSearch_alignmol Public

    Processing macromodel output file with alignmol function from RDkit

    Jupyter Notebook 0 1 0 0 Updated Jan 21, 2024
  • VRAI-selectivity Public Forked from sanha0213/VRAI-selectivity

    Codes from VRAI-selectivity: calculation of selectivity beyond transition state theory publication [S. Lee and J. M. Goodman, Org. Biomol. Chem., 2021, 19, 3940-3947]

    Python 0 MIT 2 0 0 Updated Jan 21, 2024
  • Script_im Public

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

    Jupyter Notebook 1 3 0 0 Updated Jan 21, 2024
  • DP5 Public

    Python workflow for DP5 and DP4 analysis of organic molecules

    Python 172 99 17 5 Updated Dec 1, 2023
  • InChiMarkush Public

    A tool to deconstruct MarkInChi codes. It only understands a small subset of a draft of a MarkInChI syntax, and does not make use of the pseudo-element facility (Zz) of InChI v1.06

    Python 1 MIT 2 0 0 Updated Nov 29, 2023
  • CONFPASS Public

    Conformer Prioritizations & Analysis for DFT reoptimisations

    Python 4 MIT 1 0 0 Updated Aug 2, 2023
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