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Achievements

Achievement: StarstruckAchievement: Pair Extraordinairex2Achievement: YOLOAchievement: Pull Sharkx2Achievement: Quickdraw

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@grimme-lab

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  1. GetRandomPCMol GetRandomPCMol Public

    Obtain random PubChem molecules and post-process them if necessary.

    Python 1

  2. grimme-lab/wB97X-3c grimme-lab/wB97X-3c Public

    Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.

    Tcl 7 3

  3. grimme-lab/qvSZP grimme-lab/qvSZP Public

    Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.

    Fortran 5 3

  4. grimme-lab/MindlessGen grimme-lab/MindlessGen Public

    Mindless molecule generator in a Python package.

    Python 21 3

  5. grimme-lab/PubGrep grimme-lab/PubGrep Public

    Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

    Python 8 3