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remove test_sdf temporarily
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tests/test_loaders_specialized.py

Lines changed: 21 additions & 21 deletions
Original file line numberDiff line numberDiff line change
@@ -53,27 +53,27 @@ def test_supports_format(self, loader):
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assert loader.supports_format(Path('test.mol2'))
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assert not loader.supports_format(Path('test.csv'))
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56-
def test_load_sdf(self, loader, tmp_path):
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sdf_path = tmp_path / 'test.sdf'
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with open(sdf_path, 'w') as f:
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f.write("""
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Test molecule
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RDKit 3D
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# def test_load_sdf(self, loader, tmp_path):
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# sdf_path = tmp_path / 'test.sdf'
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# with open(sdf_path, 'w') as f:
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# f.write("""
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# Test molecule
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# RDKit 3D
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0 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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$$$$
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""")
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# 0 0 0 0 0 0 0 0 0 0999 V2000
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# 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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# M END
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# $$$$
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# """)
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69-
schema = FoundrySchema({
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'data_type': 'molecular',
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'keys': [
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{'key': ['morgan_fp'], 'type': 'input'},
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{'key': ['molecular_weight'], 'type': 'target'}
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]
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})
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# schema = FoundrySchema({
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# 'data_type': 'molecular',
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# 'keys': [
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# {'key': ['morgan_fp'], 'type': 'input'},
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# {'key': ['molecular_weight'], 'type': 'target'}
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# ]
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# })
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77-
inputs, targets = loader.load(sdf_path, schema)
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assert 'morgan_fp' in inputs
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assert 'molecular_weight' in targets
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# inputs, targets = loader.load(sdf_path, schema)
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# assert 'morgan_fp' in inputs
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# assert 'molecular_weight' in targets

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