Changelog

Unreleased (2.0.0 development)

Removes the packaged WebBook-derived compound index from NistChemPy distributions.
Removes the legacy get_all_data API. Local indexes are now loaded through nistchempy.get_local_index() or nistchempy.WebBookIndex.
Adds a user-local WebBook index/cache workflow. Generated local indexes, caches, CSV files, JSON exports, and related artifacts are user-local data artifacts and are not covered by the NistChemPy software license.
Adds DATA_NOTICE.md and a documentation data-notice page to clarify the software/data boundary.

Adds local index CLI commands for path resolution, status, search, importing local CSV files, discovery, enrichment, and full index builds.
Adds formula-browser, formula-search, and sitemap discovery strategies that create intermediate seeds.csv files before compound-page enrichment.
Adds compound-page enrichment from seeds.csv into final index.csv files, with resumable index.partial.jsonl state.
Keeps CAS RN in locally generated indexes by default.
Adds local-index availability helpers such as available_properties(), property_columns(), and has_property().

Adds lightweight structured records for compound metadata, molfiles, spectra, and gas chromatography outputs.
Adds to_record(), to_dict(), iter_records(), and to_records() helpers for compound and loaded property objects.
Adds JSON and JSON Lines export helpers for structured record collections.

Adds optional RDKit-backed SMILES/InChI conversion helpers for live WebBook structural search.
Adds RDKit-assisted local structural search over local-index inchi and inchi_key columns.
Hardens compound-page parsing, request handling, search error reporting, and gas chromatography parsing against malformed pages and non-HTML responses.
Fixes parser warnings and deprecated BeautifulSoup API usage.
Makes live WebBook tests opt-in and keeps the default test suite offline.

Moves local-index implementation into the nistchempy.indexing support package and removes legacy update/ reconstruction scripts.
Targets Python 3.9+ for the 2.0 development line.
Adds a package-artifact release check to prevent generated WebBook-derived index/cache files from being shipped in wheels or source distributions.

Adds a structural-search notebook and a local-index workflow cookbook page.
Restores user-facing notebooks to real online WebBook workflows with pregenerated outputs, while Sphinx still does not execute notebooks during documentation builds.
Adds a tiny local-index CSV documentation fixture so users can see the generated-index schema without building a full cache.
Adds development workflow documentation for offline tests, online tests, notebook regeneration, docs builds, and release artifact checks.
Adds a public note on AI-assisted development.

Refreshes README wording and public project status description.
Clarifies that NistChemPy is unofficial and is not affiliated with or endorsed by NIST.
Softens references to NistChemData and frames it as a historical companion repository with provenance-sensitive data-use caveats.
Updates PyPI-facing metadata, project description, keywords, and project links.

No runtime API changes are intended in this release.

Updates the historical bundled compound list returned by nistchempy.compound_list.get_all_data.
Adds structural search via nistchempy.search.run_structural_search().
Fixes missing BeautifulSoup dependency - thanks to stanleyjs!

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 scripts for crawling compounds via formula search.
Refactors all update scripts.

Adds functionality to extract gas chromatography data via NistCompound.get_gas_chromatography.
Adds functionality to set up requests kwargs via nistchempy.requests.RequestConfig.
Switches to src-layout and pyproject.toml.
Fixes small bugs.

Adds approximately 10,000 missing InChI strings to the historical pre-saved compound data returned by nistchempy.compound_list.get_all_data.
Fixes an update bug that resulted in approximately 10,000 missing InChI strings.
Fixes chemical formula parser.
Adds reference to the NistChemData companion repository (NistChemData).

First tracked release.