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make fun
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make fun

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@rdkit @jensengroup @Novartis @ppqm @steinmanngroup @gms-bbg @qmlcode

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charnley/README.md
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- I like Neovim and TMUX
- I like Python and Fortran
- I like Quantum Chemistry and Cheminformatics
- I like Machine Learning and Data Science

But mostly
- I love Makefiles

Pinned Loading

  1. rmsd rmsd Public

    Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

    Python 579 121

  2. dotfiles dotfiles Public

    My cross-platform environment setup. It is not overkill to have CI/CD test and Makefile for your configurations!

    Shell 8 3

  3. qmlcode/qmllib qmlcode/qmllib Public

    Quantum machine learning (QML) molecular representations and core functions

    Python 27 5

  4. jensengroup/molcalc jensengroup/molcalc Public

    MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

    HTML 97 21

  5. jensengroup/RegioSQM jensengroup/RegioSQM Public

    See http://dx.doi.org/10.1039/C7SC04156J for more details

    Python 12 5

  6. ppqm/ppqm ppqm/ppqm Public

    Enable cheminformatics and quantum chemistry

    Python 81 17