NMRSHIFTDB2 Fluorine molecule feature set

Published: 14 October 2026| Version 1 | DOI: 10.17632/jzd63b5bsf.1
Contributor:
Adam Jones

Description

A subset of the publically available nmrshiftdb2 dataset containing molecules that have fluorine 19 nmr chemical shift data. Gives the feature set and adjacency matrix used in prediction task.

Files

Steps to reproduce

Extraction of the nmrshiftdb2 data, selecting only molecules with 19F nmr chemical shifts. Then feature set and adjacency matrix construction.

Institutions

Categories

Machine Learning, Graph Algorithm, Fluorine-19 Nuclear Magnetic Resonance

Licence