Skip to content

Enrich the labeled set with PubChem names alongside BP/VP - #74

Merged
rvnminers-A-and-N merged 1 commit into
mainfrom
enrich-names-properties
Jun 30, 2026
Merged

rvnminers-A-and-N merged 1 commit into
mainfrom
enrich-names-properties

Conversation

@rvnminers-A-and-N

Copy link
Copy Markdown
Collaborator

Pulls common (Title) + IUPAC names from PubChem in the same pass as BP/VP and writes them into properties.parquet; app._names() reads this precomputed table first, falling back to live PubChem only on a miss. Substitution / palette / neighbor name reads become instant and offline across the whole labeled set. Names and experimental properties are both public domain — commercial-clean.

Enrichment crawl over the full labeled set (3,845 molecules) is running now.

build_properties.py now pulls the common (Title) and IUPAC names from PubChem's
property endpoint in the same pass as boiling point / vapor pressure, writing them
into properties.parquet. App-side, _names() reads this precomputed table first and
falls back to live PubChem only on a miss, so substitution / palette / neighbor reads
resolve names instantly and offline across the whole labeled set instead of one
on-demand PubChem call per result. Names and experimental properties are both public
domain, so this stays commercial-clean.

Signed-off-by: Austin L. <86896075+rvnminers-A-and-N@users.noreply.github.com>
@rvnminers-A-and-N
rvnminers-A-and-N merged commit 3551a7b into main Jun 30, 2026
3 checks passed
@rvnminers-A-and-N
rvnminers-A-and-N deleted the enrich-names-properties branch June 30, 2026 23:27
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant