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Prospero1988 / Demiurge

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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.

python java open-source machine-learning deep-learning chemistry cheminformatics prediction feature-extraction nmr rdkit data-preprocessing logd nmr-spectroscopy ecfp4 molfile input-generation nmrshift-db
  • Updated Aug 6, 2025
  • Python

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