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@patonlab

Paton Lab | Colorado State University

Paton Research Group at Colorado State
README.md

Hi there 👋

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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

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  1. GoodVibes GoodVibes Public

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

    Python 137 52

  2. CASCADE CASCADE Public

    CAlculation of NMR Chemical Shifts using Deep LEarning

    JavaScript 58 15

  3. pyQRC pyQRC Public

    Quick Reaction Coordinate using Python

    Python 36 17

  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 50 9

  5. Kinisot Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    Python 20 4

  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 6

Repositories

Showing 10 of 18 repositories
  • 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 50 MIT 9 3 0 Updated Nov 5, 2024
  • 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 137 MIT 52 12 1 Updated Sep 5, 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 11 MIT 2 0 0 Updated Aug 14, 2024
  • 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 Jul 17, 2024
  • pyQRC Public

    Quick Reaction Coordinate using Python

    patonlab/pyQRC’s past year of commit activity
    Python 36 MIT 17 0 0 Updated Jun 23, 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 6 MIT 23 0 0 Updated Jun 23, 2024
  • .github Public
    patonlab/.github’s past year of commit activity
    0 0 0 0 Updated Jun 23, 2024
  • Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    patonlab/Kinisot’s past year of commit activity
    Python 20 MIT 4 0 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 8 5 0 0 Updated Nov 2, 2023
  • SI-Hammett-Computational-Data Public

    Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"

    patonlab/SI-Hammett-Computational-Data’s past year of commit activity
    1 0 0 0 Updated Jul 27, 2023
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