Skip to content
@patonlab

Paton Lab | Colorado State University

Paton Research Group at Colorado State
README.md

Hi there 👋

total stars Paton Lab - Follow on Instagram Paton Lab - Follow on Twitter Robert Paton Google Scholar Robert Paton LinkedIn Paton Lab Linktree

About us:

🙋‍♀️ The Paton Research Group: Research in the Paton group is focused on the development of computational tools to accelerate chemical discovery.

🌈 Contribution guidelines - feel free to submit pull requests or issues for any project. Requests for collaboration welcome!

👩‍💻 For related information and publications see the Paton group website

Pinned Loading

  1. GoodVibes GoodVibes Public

    Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

    Python 153 53

  2. CASCADE CASCADE Public

    CAlculation of NMR Chemical Shifts using Deep LEarning

    JavaScript 59 18

  3. pyQRC pyQRC Public

    Quick Reaction Coordinate using Python

    Python 39 16

  4. DBSTEP DBSTEP Public

    DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

    Python 55 11

  5. Kinisot Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    Python 23 5

  6. aqme aqme Public

    Forked from jvalegre/aqme

    Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files star…

    Python 8

Repositories

Showing 10 of 18 repositories
  • GoodVibes Public

    Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

    patonlab/GoodVibes’s past year of commit activity
    Python 153 MIT 53 15 2 Updated Nov 19, 2025
  • Sterimol Public

    Calculate Sterimol Parameters from Sructure Input/Output Files

    patonlab/Sterimol’s past year of commit activity
    Python 24 MIT 8 0 2 Updated Jun 2, 2025
  • DvTE Public

    Workflow and protocol for computing dynamic vertical triplet energies (DvTEs)

    patonlab/DvTE’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Nov 20, 2024
  • DBSTEP Public

    DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

    patonlab/DBSTEP’s past year of commit activity
    Python 55 MIT 11 3 0 Updated Nov 6, 2024
  • molcomplex Public

    Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

    patonlab/molcomplex’s past year of commit activity
    Roff 15 MIT 2 0 0 Updated Aug 14, 2024
  • pyQRC Public

    Quick Reaction Coordinate using Python

    patonlab/pyQRC’s past year of commit activity
    Python 39 MIT 16 0 0 Updated Jun 24, 2024
  • aqme Public Forked from jvalegre/aqme

    Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminati…

    patonlab/aqme’s past year of commit activity
    Python 8 MIT 27 0 0 Updated Jun 24, 2024
  • .github Public
    patonlab/.github’s past year of commit activity
    0 0 0 0 Updated Jun 24, 2024
  • Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    patonlab/Kinisot’s past year of commit activity
    Python 23 MIT 5 1 0 Updated Dec 19, 2023
  • BDE-db2 Public

    GNN models and Datasets for Halogen BDEs

    patonlab/BDE-db2’s past year of commit activity
    Jupyter Notebook 11 5 0 0 Updated Nov 2, 2023
View all repositories