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@HopkinsLaboratory

HopkinsLaboratory

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  1. MobCal-MPI MobCal-MPI Public

    Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections

    Fortran 14 6

  2. Graphormer-IR Graphormer-IR Public

    Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical structure

    Python 13 1

  3. Graphormer-RT Graphormer-RT Public

    The first model to perform generalizable, first principles predictions of RTs for an arbitrary RP or HILIC chromatographic method.

    Python 11 2

  4. PodPals PodPals Public

    A Graphical User Interface (GUI) designed to streamline the creation and analysis of files generated by the ORCA computational chemistry package.

    Python 8 2

  5. DispersionCurveGUI DispersionCurveGUI Public

    Jupyter Notebook 2

  6. DNN DNN Public

    DNN used for the CSS study

    Python

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