Improve the ChEMBL drugs dataset

stwhitfield commented 1 year ago

Purpose: For datamol to have a dataset of all approved drugs in ChEMBL that contains metadata columns such as ChEMBL ID, date of approval, etc.

Changelogs

Added chembl_approved_drugs to datamol/data/ Modified dm.data.chembl_drugs() to leverage it Adapted docstring to explain how it was generated Modified unit tests Added notebooks folder with code that generated chembl_approved_drugs.parquet

Checklist:

[x] Was this PR discussed in an issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
[x] Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
[x] Update the API documentation if a new function is added, or an existing one is deleted.
[x] Write concise and explanatory changelogs below.
[x] If possible, assign one of the following labels to the PR: feature, fix or test (or ask a maintainer to do it for you).

codecov[bot] commented 1 year ago

Codecov Report

Merging #214 (994ef96) into main (e3c4a38) will not change coverage. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##             main     #214   +/-   ##
=======================================
  Coverage   91.91%   91.91%           
=======================================
  Files          46       46           
  Lines        3835     3835           
=======================================
  Hits         3525     3525           
  Misses        310      310

Flag	Coverage Δ
unittests	`91.91% <100.00%> (ø)`

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Files	Coverage Δ
datamol/data/__init__.py	`78.07% <100.00%> (ø)`

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hadim commented 1 year ago

Thanks @stwhitfield for your first contribution to datamol!

datamol-io / datamol

Improve the ChEMBL drugs dataset #214

Changelogs

Codecov Report