Changelog

1.0.5 (under development)

  • TODO: update internal compound list nistchempy.compound_list.get_all_data().

1.0.4

  • Fixes bug with incorrect GET parameters within formula search.

  • Adds nistchempy.utils.get_crawl_delay() function.

  • Adds nistchempy.requests.RequestConfig.max_attempts() attribute to soften impact from potential server response errors.

  • Adds update script scrawling compounds vis formula search.

  • Refactors all update scripts.

1.0.3

  • Adds functionality to extract gas chromatogaraphy data via nistchempy.compound.Compound.get_gas_chromatography().

  • Adds functionality to set up requests kwargs via nistchempy.requests.RequestConfig.

  • Switches to src-layout and pyproject.toml.

  • Fixes small bugs.

1.0.2

  • Adds c.a. 10 000 of missing InChI strings to the pre-saved data on compounds (nistchempy.compound_list.get_all_data()).

  • Fixes bug in update resulted in c.a. 10 000 of missing InChI strings.

  • Fixes chemical formula parser.

  • Adds reference to repo containing data extracted from NIST Chemistry WebBook (NistChemData).

1.0.1

  • Fixes bug with saving spectra.

  • Fixes unintended spaces in chemical formula.

1.0.0

First tracked release.