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chore: require rdkit >=2025.09.3 #2

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Merged
anna-charlotte merged 4 commits into from
Apr 8, 2026
Merged

chore: require rdkit >=2025.09.3 #2

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eb363a4
chore: require rdkit >=2025.09.3
anna-charlotte Apr 7, 2026
8a2c5bf
fix: require python >= 3.10 due to rdkit version changes
anna-charlotte Apr 7, 2026
6d88eb7
fix: add setuptools dependency to rxnmapper
anna-charlotte Apr 7, 2026
af34d91
fix: pin setuptools for rxnmapper pkg_resources compatibility
anna-charlotte Apr 8, 2026
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27 changes: 8 additions & 19 deletions .github/workflows/ci.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -48,24 +48,8 @@ jobs:
strategy:
fail-fast: false
matrix:
include:
- python-version: "3.12"
rdkit-version: "2025.03.5"
- python-version: "3.12"
rdkit-version: "2024.09.5"

- python-version: "3.11"
rdkit-version: "2025.03.5"
- python-version: "3.11"
rdkit-version: "2024.03.5"
- python-version: "3.11"
rdkit-version: "2023.09.5"

- python-version: "3.10"
rdkit-version: "2025.03.5"

- python-version: "3.9"
rdkit-version: "2025.03.5"
python-version: ["3.10", "3.11", "3.12"]
rdkit-version: ["2025.09.3", "latest"]

needs: setup
steps:
Expand All @@ -80,7 +64,12 @@ jobs:
run: pip install "poetry>=1.8.0"

- name: Install RDKit
run: conda install -c conda-forge python=${{ matrix.python-version }} rdkit=${{ matrix.rdkit-version }} -y
run: |
if [ "${{ matrix.rdkit-version }}" = "latest" ]; then
conda install -c conda-forge python=${{ matrix.python-version }} rdkit -y
else
conda install -c conda-forge python=${{ matrix.python-version }} rdkit=${{ matrix.rdkit-version }} -y
fi

- name: Install dependencies
run: poetry install --with dev --extras "rxnmapper"
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