Welcome to the NistChemPy’s documentation!

NistChemPy is an unofficial API for the NIST Chemistry WebBook. This package not only automates the search and data extraction processes but also bypasses the WebBook’s limitation of 400 compounds per search. Currently, NistChemPy enables the extraction of basic compound properties as well as IR, THz, MS, UV-Vis spectra and gas chromatography data. Additional properties are available via URLs that link to their respective web pages, with potential support for direct extraction in future updates.

Main features

  1. Search:

    • Search by name, chemical formula, CAS RN, InChI / InChI Key: nistchempy.run_search.

    • Search by structure, including substructural search: nistchempy.run_structural_search.

    • Search over the table of pre-extracted components: nistchempy.get_all_data. This is useful considering that NIST Chemistry WebBook returns maximum of 400 found compounds only.

  2. Compound info (nistchempy.compound.NistCompound):

    • Object contains all properties and corresponding URLs.

    • Supports extraction of:

      • 2D and 3D atomic coordinates.

      • Spectral data (IR, MS, UV-Vis).

      • Gas chromatography data.

    • Extraction of other data is under development: it’s a good idea to expect two feature updates per year.

For more details see the CookBook section of this documentation.

Extracted data

Before using NistChemPy, please check NistChemData. This repository contains information that has already been extracted from the WebBook using NistChemPy functionality. By doing so, you can bypass the web-scraping stage and proceed directly to data manipulation.

Installation

NistChemPy can be installed as a PyPI package:

> pip install nistchempy

Requirements

  1. Python 3.7+;

  2. requests;

  3. bs4;

  4. pandas;

  5. importlib_resources (for Python 3.7 and 3.8).

Indices and tables