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Pull requests: basf/MolPipeline

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Pull requests list

add explicit numba version for uv
#191 by JochenSiegWork was closed Jul 22, 2025 Loading…
1
@JochenSiegWork
1
fix empty results crashes in various elements
#189 by JochenSiegWork was merged Jul 7, 2025 Loading…
1
@JochenSiegWork
7
add pre-commit
#186 by JochenSiegWork was merged Jul 4, 2025 Loading…
@JochenSiegWork
2
fix pylint error
#182 by JochenSiegWork was closed Jul 23, 2025 Loading…
1
179 update code to new mypy checks
#180 by c-w-feldmann was merged Jun 4, 2025 Loading…
4 tasks done
1
@c-w-feldmann
1
remove support for Python 3.10: remove Python 3.10 tests
#177 by JochenSiegWork was merged May 19, 2025 Loading…
@JochenSiegWork
Adapt Unittests to new RDKit SMILES + Linting
#175 by c-w-feldmann was merged May 14, 2025 Loading…
2 tasks done
1
@c-w-feldmann
1
sdf2mol: keep properties from file and add tests
#173 by JochenSiegWork was merged May 8, 2025 Loading…
@JochenSiegWork
1
170 remove isort and black from linting type: maintenance Improvement of code or keeping the code up to date
#171 by c-w-feldmann was merged May 6, 2025 Loading…
4 tasks done
1
@c-w-feldmann
2
168 refactor moltofingerprint pipeline element type: maintenance Improvement of code or keeping the code up to date
#169 by c-w-feldmann was merged May 6, 2025 Loading…
3 tasks done
@c-w-feldmann
2
Limit support to p311 and above
#166 by c-w-feldmann was merged Apr 23, 2025 Loading…
@c-w-feldmann
3
Remove standard scaler from mol2float
#165 by c-w-feldmann was merged Apr 23, 2025 Loading…
@c-w-feldmann
2
163 add pre commit hook with stricter linting
#164 by c-w-feldmann was merged Apr 22, 2025 Loading…
3 tasks done
1
@c-w-feldmann
2
Update dev branch
#161 by c-w-feldmann was merged Apr 17, 2025 Loading…
rdkit_phys_chem: set empty descriptor list to default list
#160 by JochenSiegWork was merged Apr 16, 2025 Loading…
@JochenSiegWork
2
Fix docstrings
#159 by c-w-feldmann was merged Apr 17, 2025 Loading…
1
5
remove gitignore
#157 by c-w-feldmann was closed Apr 15, 2025 Loading…
1
@c-w-feldmann
1
154 ruff apply unsafe fixes to unit test
#155 by c-w-feldmann was merged Apr 15, 2025 Loading…
1
@c-w-feldmann
1
152 ruff apply unsafe code fixes for code basis
#153 by c-w-feldmann was merged Apr 15, 2025 Loading…
1
@c-w-feldmann
1
Make type hints conform ruff type: maintenance Improvement of code or keeping the code up to date
#151 by c-w-feldmann was merged Apr 15, 2025 Loading…
1 task done
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@c-w-feldmann
4
Add chemprop multiple/multi-target regression type: enhancement New feature or request
#147 by JochenSiegWork was merged Apr 10, 2025 Loading…
@JochenSiegWork
1
integrate requirements in pyproject.toml
#146 by c-w-feldmann was merged Apr 10, 2025 Loading…
1
@c-w-feldmann
4
extend linters
#144 by c-w-feldmann was merged Apr 11, 2025 Loading…
3 tasks done
1
@c-w-feldmann
remove setuptools from requirements type: maintenance Improvement of code or keeping the code up to date
#141 by c-w-feldmann was merged Mar 28, 2025 Loading…
1 task done
1
@c-w-feldmann
Fix bug: ElementFilter: roundtrip from recursive_to_json to recursive_from_json messes up atom types type: bug Something isn't working
#139 by c-w-feldmann was merged Mar 25, 2025 Loading…
2 tasks done
1
@c-w-feldmann
1
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