DOLMEN

Data-driven discOvery of potent smaLl Molecule rEcrystallisation iNhibitors

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Contents

This repository contains the relevant data associated with the manuscript "Data-driven Discovery of Potent Small Molecule Ice Recrystallisation Inhibitors" (DOI: https://doi.org/10.1038/s41467-024-52266-w)

Datasets

The Amino, Glyco and Glyco2 datasets, including compound names, SMILES and IRI activities can be found in data/datasets.

See data/datasets/README.md for more information.

Molecular Descriptors

The molecular descriptor data for each dataset can be found in data/descriptors.

See data/descriptors/README.md for more information.