How does RegioSQM work?

RegioSQM finds the aromatic CH group with the highest proton affinity estimated by the PM3/COSMO method using the MOPAC program. More information is available at the RegioSQM paper.

Why do the calculations take so long?

The calculations are run on four CPUs on a CPU cluster shared with others. Your calculation wont start until CPUs become available.

Can I submit more than one molecule at once?

No. If you need to run a lot of molecules, please download the code (see next question) and run on your own computer.

Can I run RegioSQM on my own computer?

Yes, the source code is made freely available and hosted on GitHub. github.com/jensengroup/regiosqm.


    doi = {10.1039/c7sc04156j},
    year = 2018,
    publisher = {Royal Society of Chemistry ({RSC})},
    author = {Jimmy C. Kromann and Jan H. Jensen and Monika Kruszyk and Mikkel Jessing and Morten J{\o}rgensen},
    title = {Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions},
    journal = {Chemical Science}