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@ChemCryst Chemical Crystallography

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    8 repositories

    • crystals

      Public
      Refinement and analysis of structures against single crystal diffraction data
      least-squarescrystallographycrystal-structuresmall-moleculestructure-refinement
      Roff
      •1•1•10•3•Updated Jan 29, 2025Jan 29, 2025

    • code-sign-action

      Public
      Action that signs libraries with a code signing certificate.
      TypeScript
      •
      Other
      •67•0•0•0•Updated Jul 22, 2021Jul 22, 2021

    • crystals-teach

      Public
      Clone of crystals repo, to be modified for use in teaching practical
      Fortran
      •0•0•0•0•Updated Nov 1, 2020Nov 1, 2020

    • NBcrystallography

      Public
      Testing notebooks to explain bits of crystallographic maths
      Jupyter Notebook
      •
      Other
      •0•0•0•0•Updated Aug 27, 2020Aug 27, 2020

    • will-it-crystallize

      Public
      Data and scripts for J. Wicker's 2015 Will It Crystallize analysis
      Python
      •
      Creative Commons Attribution 4.0 International
      •0•0•0•0•Updated Jun 9, 2020Jun 9, 2020

    • HBNDmodel

      Public
      Hydrogen bond network dimensionality predictive model package
      Python
      •
      MIT License
      •1•0•0•0•Updated Jan 17, 2020Jan 17, 2020

    • ConfidenceMeasure

      Public
      Confidence system package for classification models
      Python
      •
      MIT License
      •1•0•0•0•Updated Jan 16, 2020Jan 16, 2020

    • DetOx

      Public
      Extract individual absorption profiles from mixed oxidation state materials
      0•0•0•0•Updated Oct 24, 2018Oct 24, 2018