feat(wrapper/rdkit-read): add reading function for rdkit mol objects#13
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feat(wrapper/rdkit-read): add reading function for rdkit mol objects#13
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #13 +/- ##
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- Coverage 82.91% 82.88% -0.03%
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Files 14 14
Lines 1580 1648 +68
Branches 206 226 +20
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+ Hits 1310 1366 +56
- Misses 217 221 +4
- Partials 53 61 +8
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jnooree
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Feb 18, 2026
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@bbh-pharm 확인부탁합니다~ |
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jnooree
approved these changes
Feb 19, 2026
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Checklist
If the change is related to the source code, tests, or build environments, please also check the following:
pytest -vspass without any errors and warnings (at the project root)?mypy --prettypass without any errors and warnings (at the project root)?If you added new feature(s), then also check the following:
Linked Issues
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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_molsAPI towrapper/rdkit.pyto load RDKitMolobjects from.sdf,.mol2, and.pdb, including support for multi-molecule.mol2and 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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