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Merge pull request #16 from volkamerlab/ci-fail
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Failing CI - rerun black
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dominiquesydow committed Jan 25, 2022
2 parents 4465b22 + 48e70e4 commit 03155b7
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Showing 2 changed files with 25 additions and 3 deletions.
8 changes: 7 additions & 1 deletion ratar/tests/test_auxiliary_moleculeloader.py
Original file line number Diff line number Diff line change
Expand Up @@ -71,7 +71,13 @@ def test_molecule_loader(filename, code, n_atoms, centroid):


@pytest.mark.parametrize(
"filename, n_atoms", [("scpdb_1a9p1.mol2", 457,)],
"filename, n_atoms",
[
(
"scpdb_1a9p1.mol2",
457,
)
],
)
def test_molecule_loader_remove_solvent(filename, n_atoms):
"""
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20 changes: 18 additions & 2 deletions ratar/tests/test_encoding_shapes.py
Original file line number Diff line number Diff line change
Expand Up @@ -407,7 +407,15 @@ def test_calc_shape_6dim_ratar1_exceptions(points):
[
(
pd.DataFrame(
[[0, 0, 0], [1, 0, 0], [0, 1, 0], [0, 0, 1], [0, 2, 0], [0, 0, 10], [0, 0, 5],],
[
[0, 0, 0],
[1, 0, 0],
[0, 1, 0],
[0, 0, 1],
[0, 2, 0],
[0, 0, 10],
[0, 0, 5],
],
columns="x y z".split(),
),
pd.DataFrame(
Expand All @@ -433,7 +441,15 @@ def test_calc_shape_3dim_usr(points, ref_points):
[
(
pd.DataFrame(
[[0, 0, 0], [1, 0, 0], [0, 1, 0], [0, 0, 1], [0, 2, 0], [0, 0, 10], [0, 0, 5],],
[
[0, 0, 0],
[1, 0, 0],
[0, 1, 0],
[0, 0, 1],
[0, 2, 0],
[0, 0, 10],
[0, 0, 5],
],
columns="x y z".split(),
),
pd.DataFrame(
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