Popular repositories Loading

1. MobCal-MPI MobCal-MPI Public

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

   Fortran 15 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 15 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 12 3

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 11 2

5. DispersionCurveGUI DispersionCurveGUI Public

   Jupyter Notebook 2

6. DNN DNN Public

   DNN used for the CSS study

   Python