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, and UV-Vis spectra. Additional properties are available via URLs that link to their respective web pages, with potential support for direct extraction in future updates.
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
Python 3.7+;
requests;
bs4;
pandas;
importlib_resources (for Python 3.7 and 3.8).
Useful links
NIST Chemistry WebBook: webapp accessing the NIST Chemistry WebBook database.
GitHub: GitHub page of the package.
NistChemData: Repository containing already extracted WebBook’s data.
PyPI package: PyPI page of the package.
Update tools: script for semi-automatic update of structural information of new NIST Chemistry WebBook compounds.