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    4 repositories

    • sn2app

      Public
      Application for deriving hidden descriptors for nucleophiles: entering and leaving groups.
      JavaScript
      •0•0•0•0•Updated Apr 23, 2024Apr 23, 2024

    • bdeapp

      Public
      A React app to calculate Bond Dissociation Energies
      JavaScript
      •0•5•0•0•Updated Apr 23, 2024Apr 23, 2024

    • pyssian

      Public
      Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.
      gaussiancompchem
      Python
      •
      MIT License
      •0•18•9•0•Updated Jan 23, 2024Jan 23, 2024

    • pyssian-utils

      Public
      A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.
      gaussiancompchem
      Python
      •
      MIT License
      •0•4•3•0•Updated Dec 7, 2021Dec 7, 2021