5 projects
rainbow-api
Read chromatography and mass spectrometry binary files
magnet-nmr
MagNET: equivariant neural networks for NMR chemical-shift (shielding) prediction
pyquiver-kie
Calculate kinetic and equilibrium isotope effects from Hessian matrices using the Bigeleisen-Mayer equation.
cctk
computational chemistry toolkit
pyplate-hte
A Python tool for designing chemistry experiments in plate format
