HopkinsLaboratory
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MobCal-MPI
MobCal-MPI PublicParallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
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Graphormer-IR
Graphormer-IR PublicGraphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical structure
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Graphormer-RT
Graphormer-RT PublicThe first model to perform generalizable, first principles predictions of RTs for an arbitrary RP or HILIC chromatographic method.
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Repositories
- 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 - Graphormer-RT Public
The first model to perform generalizable, first principles predictions of RTs for an arbitrary RP or HILIC chromatographic method.
HopkinsLaboratory/Graphormer-RT’s past year of commit activity - DispersionCurveGUI Public
HopkinsLaboratory/DispersionCurveGUI’s past year of commit activity - 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 - 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 - LogSLogP_DMSML Public
HopkinsLaboratory/LogSLogP_DMSML’s past year of commit activity - 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
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