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
Python 8
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Dispersion-Plot-RFR
Dispersion-Plot-RFR PublicPredicts full DMS dispersion plots with random forest regression given m/z, CCS, and optionally SV guide points as inputs
Python
Repositories
- Graphormer-RT Public
HopkinsLaboratory/Graphormer-RT’s past year of commit activity - DispersionCurveGUI Public
HopkinsLaboratory/DispersionCurveGUI’s past year of commit activity - 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 - 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 - 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