https://github.com/prospero1988/demiurge

Demiurge is a Python tool for generating ML input data from simulated ¹H/¹³C NMR spectra or ECFP4 fingerprints. It uses local NMRshiftDB2 prediction and RDKit, producing ML-ready CSVs from SMILES in minutes.

cheminformatics chemistry data-preprocessing deep-learning ecfp4 feature-extraction input-generation java logd machine-learning molfile nmr nmr-spectroscopy nmrshift-db open-source prediction python rdkit

Last synced: 18 May 2026