An automated framework for NMR chemical shift calculations of small organic molecules.
Yasemin YesiltepeJamie R. NuñezSean M. ColbyDennis G. ThomasMark I. BorkumPatrick ReardonNancy M. WashtonThomas O. MetzJustin G. TeeguardenNiranjan GovindRyan S. RenslowPublished in: J. Cheminformatics (2018)