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  1. bodipy bodipy Public

    Forked from moldis-group/DesignBODIPY

    ML on BODIPY molecules

    Python

  2. ConnGO ConnGO Public

    Forked from salinisenthil/ConnGO

    Workflow for CONNectivity preserving Geometry Optimization

    Python

  3. curatedQM9 curatedQM9 Public

    Forked from moldis-group/curatedQM9

    curated QM9 dataset

    SCSS

  4. pople_package pople_package Public

    Forked from moldis-group/pople_package

    Source code for the ab initio thermochemistry toolkit pople-21.4

    Python

  5. prunedhof prunedhof Public

    Forked from moldis-group/prunedhof

    SI Page for Critical Benchmarking of Popular Composite Thermochemistry Models and Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies

    Fortran

  6. qm9nmr qm9nmr Public

    Forked from moldis-group/qm9nmr

    SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules

    SCSS