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Expanding DP4: application to drug compounds and automation

Kristaps Ermanis1, Kevin E B Parkes, Tatiana Agback

  • 1Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. ke291@cam.ac.uk.

Organic & Biomolecular Chemistry
|April 6, 2016
PubMed
Summary

We enhanced the DP4 parameter, a tool for confirming NMR assignments, into an open-source Python script. This improved workflow enables rapid computational structure elucidation for complex molecules.

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