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fix: add van_der_walls_volume to test
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Kohulan authored Jul 21, 2023
1 parent 4bd5de0 commit 7589a58
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion tests/test_chem.py
Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,7 @@ def test_SMILES_Descriptors_returns_descriptors(test_smiles):
assert response.headers["content-type"] == "application/json"
assert (
response.text
== '{"atom_count":24,"heavy_atom_count":14,"molecular_weight":194.19,"exactmolecular_weight":194.08038,"alogp":-1.03,"rotatable_bond_count":0,"topological_polar_surface_area":61.82,"hydrogen_bond_acceptors":6,"hydrogen_bond_donors":0,"hydrogen_bond_acceptors_lipinski":6,"hydrogen_bond_donors_lipinski":0,"lipinski_rule_of_five_violations":0,"aromatic_rings_count":2,"qed_drug_likeliness":0.54,"formal_charge":0,"fractioncsp3":0.375,"number_of_minimal_rings":2,"linear_sugars":false,"circular_sugars":false,"murko_framework":"N1=C[N]C2=C1NCNC2","nplikeness":-1.09}'
== '{"atom_count":24,"heavy_atom_count":14,"molecular_weight":194.19,"exactmolecular_weight":194.08038,"alogp":-1.03,"rotatable_bond_count":0,"topological_polar_surface_area":61.82,"hydrogen_bond_acceptors":6,"hydrogen_bond_donors":0,"hydrogen_bond_acceptors_lipinski":6,"hydrogen_bond_donors_lipinski":0,"lipinski_rule_of_five_violations":0,"aromatic_rings_count":2,"qed_drug_likeliness":0.54,"formal_charge":0,"fractioncsp3":0.375,"number_of_minimal_rings":2,"van_der_walls_volume":"None","linear_sugars":false,"circular_sugars":false,"murko_framework":"N1=C[N]C2=C1NCNC2","nplikeness":-1.09}'
)

response = client.get(f"/v1/chem/descriptors?smiles={test_smiles}&format=html")
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