diff fingerprint#200
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riya-singh28
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riya-singh28
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This PR needs minor changes. @ARY2260 Please do a final pass after the changes.
| prod = result[block : 2 * block] | ||
| diff = result[2 * block : 3 * block] | ||
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| np.testing.assert_array_equal(diff, prod - reac) |
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If prod and reac are floating-point arrays, tiny numerical differences can break this. Please consider using np.testing.assert_allclose(diff, prod - reac, rtol=1e-6)
| np.testing.assert_array_equal(diff, np.zeros(block)) | ||
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| def test_diff_values_are_minus1_zero_or_plus1(): |
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@redrodeo03 Please add a docstring explaining this test.
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@redrodeo03 You can consider renaming this file to test_feat.py since it contains tests related to both diff_fingerprint.py and rdkit_fingerprint.py files.
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diff_fingerprint actually used rdkit_fingerprint too, I thought it would avoid confusion, i'll make the change if you still think its necessary!
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