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Pinned

  1. AutoSteper AutoSteper Public

    Automated Stepwise Addition Procedure for exohedral fullerene.

    Python 2 1

  2. CombineMols3D CombineMols3D Public

    Combine 2 molecules in 3D by sample.

    Python 1

  3. usenauty usenauty Public

    Forked from saltball/usenauty

    Use Nauty package to enumerate non-isomorphic functionalization patterns for fullerene.

    C

  4. usesurge usesurge Public

    Use surge for molecule generation.

    C

  5. dflow_refiner dflow_refiner Public

    Dflow OP to properly integrate multiple calculators.

    Python 4 1