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Achievement: Starstruckx2Achievement: Pull Sharkx2Achievement: YOLOAchievement: Arctic Code Vault Contributor

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@patonlab
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bobbypaton/README.md

Hi there 👋

The main code repository for the Paton Laboratory is at https://github.com/patonlab

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

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  1. patonlab/GoodVibes patonlab/GoodVibes Public

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

    Python 129 50

  2. patonlab/CASCADE patonlab/CASCADE Public

    CAlculation of NMR Chemical Shifts using Deep LEarning

    JavaScript 53 13

  3. patonlab/DBSTEP patonlab/DBSTEP Public

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

    Python 47 9

  4. patonlab/Kinisot patonlab/Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    Python 19 4

  5. patonlab/pyQRC patonlab/pyQRC Public

    Quick Reaction Coordinate using Python

    Python 33 17

  6. patonlab/pyDFTD3 patonlab/pyDFTD3 Public

    Python version of Grimme's D3-dispersion correction for Gaussian input/output

    Python 15 7