NistChemPy 2.0.0

Major release focused on safer NIST Chemistry WebBook access and local reconstruction workflows.

Highlights:

• Removed bundled WebBook-derived index data.
• Added local WebBook index API and CLI.
• Added structured record/export helpers.
• Added optional RDKit-assisted structural search helpers.
• Added data-distribution notice and package artifact checks.
• Updated documentation for local index workflows.

Data notice:
This release distributes software, parsers, tests, documentation, and small fixtures only. It does not redistribute a prebuilt NIST Chemistry WebBook / SRD 69 index or bulk extracted WebBook data. Users are responsible for building local indexes/caches from official WebBook pages in accordance with applicable terms and policies.

Companion repository:
NistChemData provides local reconstruction/download scripts and should not be treated as a redistributed data archive.

NistChemPy 1.0.6 — documentation, metadata, and citation refresh

This is a public-facing documentation, metadata, and citation refresh for NistChemPy.

No runtime API changes are intended in this release.

Changed

• Refreshed the README and documentation landing page.
• Clarified that NistChemPy is an unofficial package and is not affiliated with, maintained by, or endorsed by NIST.
• Clarified that the package depends on the current structure and behavior of the external NIST Chemistry WebBook web service.
• Added stronger guidance that retrieved records should be verified against the original NIST Chemistry WebBook pages and source references for serious scientific use.
• Updated PyPI-facing metadata, including project description, keywords, classifier, and project links.
• Added CITATION.cff to support scientific-software citation.
• Softened references to NistChemData and framed it as a historical companion repository with provenance-sensitive data-use caveats.
• Prepared the repository for Zenodo archiving and DOI generation.

Notes

NistChemPy is an unofficial research package for querying NIST Chemistry WebBook pages and extracting selected molecular-property records. It should not be treated as an official NIST product, a complete database dump, or a stable production API.

Users are responsible for checking the original NIST Chemistry WebBook pages, applicable terms, and source literature before using retrieved data in downstream workflows.

1.0.5

• Updates internal compound list returned by nistchempy.compound_list.get_all_data.

• Adds structural search via nistchempy.search.run_structural_search.

• Fixes missing BeautifulSoup dependence - thanks to stanleyjs! #23

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 several bugs:

• error why saving spectra via the nistchepy.compound.NistCompound.save_spectra method;

• removes unintended spaces in chemical formula.

1.0.0

The first stable release.