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feat(wrapper/rdkit-read): add reading function for rdkit mol objects#13

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jnooree merged 13 commits intomainfrom
feat/wrapper/rdkit-read
Feb 19, 2026
Merged

feat(wrapper/rdkit-read): add reading function for rdkit mol objects#13
jnooree merged 13 commits intomainfrom
feat/wrapper/rdkit-read

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@bbh-pharm bbh-pharm commented Feb 18, 2026

Checklist

If the change is related to the source code, tests, or build environments, please also check the following:

  • Does pytest -vs pass without any errors and warnings (at the project root)?
  • Does mypy --pretty pass without any errors and warnings (at the project root)?

If you added new feature(s), then also check the following:

  • Did you also add corresponding tests?

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  • Closes #...

rdkit 읽는 함수도 필요해서 추가합니다.


Note

Medium Risk
Introduces new file-parsing logic for MOL2/PDB splitting and optional sanitization, which can subtly change molecule interpretation and error handling. Risk is moderated by extensive new roundtrip and multi-molecule tests.

Overview
Adds a new read_mols API to wrapper/rdkit.py to load RDKit Mol objects from .sdf, .mol2, and .pdb, including support for multi-molecule .mol2 and multi-model .pdb, optional post-read sanitization, and optional explicit-H removal.

Expands the test suite with new ligand fixtures (single- and multi-molecule files across SDF/MOL2/PDB) and roundtrip tests validating molecule counts, atom/bond counts, and writer behavior when converting between formats.

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@bbh-pharm bbh-pharm requested a review from jnooree February 18, 2026 03:48
@bbh-pharm bbh-pharm requested review from a team as code owners February 18, 2026 03:48
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codecov bot commented Feb 18, 2026

Codecov Report

❌ Patch coverage is 85.24590% with 9 lines in your changes missing coverage. Please review.
✅ Project coverage is 82.88%. Comparing base (31dd926) to head (53239bc).
⚠️ Report is 17 commits behind head on main.

Files with missing lines Patch % Lines
src/gmol/base/wrapper/rdkit.py 85.24% 2 Missing and 7 partials ⚠️
Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #13      +/-   ##
==========================================
- Coverage   82.91%   82.88%   -0.03%     
==========================================
  Files          14       14              
  Lines        1580     1648      +68     
  Branches      206      226      +20     
==========================================
+ Hits         1310     1366      +56     
- Misses        217      221       +4     
- Partials       53       61       +8     
Files with missing lines Coverage Δ
src/gmol/base/wrapper/rdkit.py 73.64% <85.24%> (+8.13%) ⬆️

... and 1 file with indirect coverage changes

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@bbh-pharm bbh-pharm added the feature New feature or request label Feb 18, 2026
@bbh-pharm bbh-pharm self-assigned this Feb 18, 2026
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jnooree commented Feb 18, 2026

@bbh-pharm 확인부탁합니다~

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Cursor Bugbot has reviewed your changes and found 1 potential issue.

Bugbot Autofix is OFF. To automatically fix reported issues with Cloud Agents, enable Autofix in the Cursor dashboard.

@jnooree jnooree merged commit 07d97ff into main Feb 19, 2026
9 of 10 checks passed
@jnooree jnooree deleted the feat/wrapper/rdkit-read branch February 19, 2026 01:31
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