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NistChemData scripts

The directory contains scripts used to extract and prepare the NIST Chemistry WebBook data presented in this repository.

Requirements

All requirements are listed in requirements.txt.

tqdm is the only addition to NistChemPy and its dependences.

Scripts

  1. download_spectra.py: downloads raw IR, TZ, MS, and UV spectra (raw spectra). List of WebBook compounds is prepared using pre-saved data of the NistChemPy package.

  2. process_ms_spectra.py: transforms raw MS spectra to the ready-to-go JSON-format (nist_ms.json).

  3. download_mol3D.py: downloads 3D MOL-files and transforms them into single SDF-file (nist_mol3D.sdf).