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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 12 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 8

  3. 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 6 1

  4. Graphormer-RT Graphormer-RT Public

    Python 1

  5. DNN DNN Public

    DNN used for the CSS study

    Python

  6. Dispersion-Plot-RFR Dispersion-Plot-RFR Public

    Predicts full DMS dispersion plots with random forest regression given m/z, CCS, and optionally SV guide points as inputs

    Python

Repositories

Showing 9 of 9 repositories
  • Graphormer-RT Public
    HopkinsLaboratory/Graphormer-RT’s past year of commit activity
    Python 1 0 0 0 Updated Mar 17, 2025
  • HopkinsLaboratory/DispersionCurveGUI’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jan 31, 2025
  • Graphormer-IR Public

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

    HopkinsLaboratory/Graphormer-IR’s past year of commit activity
    Python 8 0 1 0 Updated Jan 10, 2025
  • DNN Public

    DNN used for the CSS study

    HopkinsLaboratory/DNN’s past year of commit activity
    Python 0 0 0 0 Updated Dec 3, 2024
  • MobCal-MPI Public

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

    HopkinsLaboratory/MobCal-MPI’s past year of commit activity
    Fortran 12 GPL-3.0 6 2 (1 issue needs help) 0 Updated Dec 3, 2024
  • PodPals Public

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

    HopkinsLaboratory/PodPals’s past year of commit activity
    Python 6 GPL-3.0 1 0 0 Updated Nov 28, 2024
  • HopkinsLaboratory/LogSLogP_DMSML’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Feb 22, 2023
  • ioChem-bd Public

    Uploading calculations to the ioChem-bd database

    HopkinsLaboratory/ioChem-bd’s past year of commit activity
    Shell 0 0 0 0 Updated Jan 30, 2022
  • Dispersion-Plot-RFR Public

    Predicts full DMS dispersion plots with random forest regression given m/z, CCS, and optionally SV guide points as inputs

    HopkinsLaboratory/Dispersion-Plot-RFR’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated May 11, 2021

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