Parser for chemical table file (CTfile) a family of text-based chemical file formats (e.g. Molfile, SDfile) that describe molecules and chemical reactions.
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Updated
Mar 4, 2022 - Python
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molfile
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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
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Updated
Aug 6, 2025 - Python
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