Our group works on development of smaller and larger software tools that are useful for practicing synthetic organic chemists.
First order 1H J-coupling simulator →
An online tool for simulating and visualizing first order J-couplings in 1H NMR spectrums. Very handy when teaching first order coupling to students.
The ee/er/ΔΔG‡ converter →
Converting between enantiomeric excess, enantiomeric ratio and ΔΔG‡ has never been this easy!
Command line tools
Orca orbital energy parser→
Command line tool for parsing orbital energies from orca output files.
CrestParse v 0.1 →
Command line tool for parsing multi-xyz files produced by crest.