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

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charnley/README.md
 _ _____ _ _ _ _ _ _ _ _| | __ _ | | |___| | |___ | | | |___ ___| |_| | |_|_|_____ __| |_|_____ _____ _ _ | | -_| | | . | | | | | . | _| | . |_ | | | | | | | | | | | | |__|__|___|_|_|___| |_____|___|_| |_|___| | |_| |_|_|_| |_____|_|_|_|_|_|_|_|_ | |_| |___| - 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 

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  1. rmsd rmsd Public

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

    Python 558 124

  2. qmlcode/qmllib qmlcode/qmllib Public

    Quantum machine learning (QML) molecular representations and core functions

    Fortran 23 4

  3. jensengroup/molcalc jensengroup/molcalc Public

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

    HTML 91 21

  4. jensengroup/RegioSQM jensengroup/RegioSQM Public

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

    Python 11 6

  5. ppqm/ppqm ppqm/ppqm Public

    Enable cheminformatics and quantum chemistry

    Python 77 17

  6. dotfiles dotfiles Public

    My enviromental dotfiles

    Shell 6 3