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luchini18/README.md

Hi there 👋

I am a Ph.D. candidate at Colorado State University using Python to automate computational chemistry tasks, data processing, feature development and collection.

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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 137 52

  2. 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 50 9

  3. patonlab/pyX-Struct patonlab/pyX-Struct Public

    Python tool for scraping geometric X-ray Data from the Cambridge Structural Database

    Python 8