8000 Fix the build wrt RDKit package issues by swails · Pull Request #1370 · ParmEd/ParmEd · GitHub
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Fix the build wrt RDKit package issues #1370

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Merged
merged 3 commits into from
Sep 18, 2024
Merged

Fix the build wrt RDKit package issues #1370

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f011d8d
Add some debugging
swails Aug 28, 2024
ef99180
Stop testing Python 3.9 and 3.10
swails Sep 18, 2024
299e84a
Improve a test
swails Sep 18, 2024
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5 changes: 3 additions & 2 deletions .github/workflows/Test.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ jobs:
strategy:
matrix:
os: ["ubuntu-latest"]
python-version: ["3.9", "3.10", "3.11", "3.12"]
python-version: ["3.11", "3.12"]

steps:
- name: Check out source code
Expand All @@ -35,8 +35,9 @@ jobs:
run: micromamba install "ambertools >=20.15" -c conda-forge -yq

- name: Install and test
shell: bash -l {0}
shell: bash -lx {0}
run: |
env
bash -ex devtools/ci/install.sh

- name: Upload Coverage Results
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2 changes: 1 addition & 1 deletion test/test_parmed_rdkit.py
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Expand Up @@ -36,7 +36,7 @@ def test_load_smiles(self):

# coordinates = True (default)
parm = pmd.rdkit.from_smiles(smiles, coordinates=True, hydrogens=False)
np.testing.assert_allclose(parm.coordinates[0], [-1.072, 0.829 , 0.108])
self.assertFalse((parm.coordinates[0] == 0).all())

def test_load_smiles_explicit_hydrogen(self):
""" test adding explict hydrogens from smiles string"""
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0