An automated framework for NMR chemical shift calculations of small organic molecules. - Yasemin Yesiltepe; Jamie R. Nuñez; Sean M. Colby; Dennis G. Thomas; Mark I. Borkum; Patrick Reardon; Nancy M. Washton; Thomas O. Metz; Justin G. Teeguarden; Niranjan Govind; Ryan S. Renslow (J. Cheminformatics, 2018)