from __future__ import annotations import pytest from fastapi.testclient import TestClient from app.main import app client = TestClient(app) def test_tool_index(): response = client.get("/latest/tools/") assert response.status_code == 200 assert response.json() == {"status": "OK"} def test_generate_structures_exception(): molecular_formula = "invalid_formula" response = client.get( f"/latest/tools/generate-structures?molecular_formula={molecular_formula}", ) # Should return 500 for invalid formula that causes surge to fail assert response.status_code == 500 @pytest.mark.parametrize( "input, response_code", [ ("C6H6", 200), ("C4H8", 200), ], ) def test_generate_structures(input, response_code): response = client.get( f"/latest/tools/generate-structures?molecular_formula={input}", ) assert response.status_code == response_code assert response.headers["content-type"] == "application/json" # Check the new response format response_data = response.json() assert "message" in response_data assert "output" in response_data assert response_data["message"] == "Success" # Check output structure output = response_data["output"] assert "total_count" in output assert "generated_count" in output assert "structures" in output assert "settings" in output assert "formula" in output assert "limit_applied" in output # Check data types assert isinstance(output["total_count"], int) assert isinstance(output["generated_count"], int) assert isinstance(output["structures"], list) assert isinstance(output["settings"], dict) assert isinstance(output["formula"], str) assert isinstance(output["limit_applied"], bool) # Check that we have structures assert len(output["structures"]) > 0 assert output["formula"] == input def test_generate_structures_heavy_atom_limit(): # Test formula with more than 10 heavy atoms (C15H32 has 15 carbon atoms) molecular_formula = "C15H32" response = client.get( f"/latest/tools/generate-structures?molecular_formula={molecular_formula}", ) assert response.status_code == 400 assert "heavy atoms" in response.json()["detail"] @pytest.mark.parametrize( "input,response_text, response_code", [ ( "OCC(O)C(O)C(O)C(O)C1OC(CO)C(O)C(O)C1O", '"The molecule contains Linear and Circular sugars"', 200, ), ( "C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O", '"The molecule contains only Circular sugar"', 200, ), ( "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OCC(C(C(C(C(=O)OCC(C(C(C(C=O)O)O)(O)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O", '"The molecule contains only Linear sugar"', 200, ), ( "CC", '"The molecule contains no sugar"', 200, ), ("INVALID_INPUT", "", 422), ], ) def test_sugars_info(input, response_text, response_code): response = client.get(f"/latest/tools/sugars-info?smiles={input}") assert response.status_code == response_code assert response.headers["content-type"] == "application/json" if input != "INVALID_INPUT": assert response.text == response_text @pytest.mark.parametrize( "input,response_text, response_code", [ ("OCC(O)C(O)C(O)C(O)C1OC(CO)C(O)C(O)C1O", '"C(C1C(C(C(CO1)O)O)O)O"', 200), ("INVALID_INPUT", "", 422), # Pure linear sugar - should return "Empty Aglycone" ("OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O", '"Empty Aglycone"', 200), ], ) def test_remove_linear_sugars(input, response_text, response_code): response = client.get(f"/latest/tools/remove-linear-sugars?smiles={input}") assert response.status_code == response_code assert response.headers["content-type"] == "application/json" if input != "INVALID_INPUT": assert response.text == response_text @pytest.mark.parametrize( "input,response_text, response_code", [ ( "OCC(O)C(O)C(O)C(O)C1OC(CO)C(O)C(O)C1O", '"C(C(C(C(CO)O)O)O)O"', 200, ), ("INVALID_INPUT", "", 422), # Pure circular sugar (glucose) - should return "Empty Aglycone" ("OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O", '"Empty Aglycone"', 200), ], ) def test_remove_circular_sugars(input, response_text, response_code): response = client.get( f"/latest/tools/remove-circular-sugars?smiles={input}", ) assert response.status_code == response_code assert response.headers["content-type"] == "application/json" if input != "INVALID_INPUT": assert response.text == response_text @pytest.mark.parametrize( "input,response_text, response_code", [ ( "O=C(O)C1=CC(O)C(O)C(OC(=O)C2C(=CC=3C=C(O)C(OC4OC(CO)C(O)C(O)C4O)=CC3C2C5=CC=C(O)C(O)=C5)C(=O)OCC(O)C(O)C(O)C(O)C(O)CO)C1", '"C1=C(C=C(C(=C1)O)O)C2C3=C(C=C(C2C(=O)OC4CC(=CC(C4O)O)C(=O)O)C(=O)O)C=C(C(=C3)O)O"', 200, ), ("INVALID_INPUT", "", 422), # Pure sugar - should return "Empty Aglycone" ("C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O", '"Empty Aglycone"', 200), ], ) def test_remove_sugars(input, response_text, response_code): response = client.get(f"/latest/tools/remove-sugars?smiles={input}") assert response.status_code == response_code assert response.headers["content-type"] == "application/json" if input != "INVALID_INPUT": assert response.text == response_text @pytest.mark.parametrize( "input, response_text, response_code", [ ( "C=CC1C(C[C@@H]2NCCC3=C2NC2=CC=CC=C32)C(C(=O)O)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", '["C=CC1C(C[C@H]2C3=C(CCN2)C4=C(C=CC=C4)N3)C(=CO[C@H]1O)C(=O)O","C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O)O1)O)O)O)O"]', 200, ), ("INVALID_INPUT", "", 422), ], ) def test_extract_aglycone_and_sugars(input, response_text, response_code): response = client.get(f"/latest/tools/extract-aglycone-and-sugars?smiles={input}") assert response.status_code == response_code assert response.headers["content-type"] == "application/json" if input != "INVALID_INPUT": assert response.text == response_text @pytest.mark.parametrize( "input, response_text, response_code", [ ( "CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)OC1C(O)[C@H](C2=C(O)C=C(O)C=C2CO)O[C@H](CO)[C@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O", "[[0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],[38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60]]", 200, ), ("INVALID_INPUT", "", 422), ], ) def test_get_aglycone_and_sugar_indices(input, response_text, response_code): response = client.get( f"/latest/tools/get-aglycone-and-sugar-indices?smiles={input}" ) assert response.status_code == response_code assert response.headers["content-type"] == "application/json" if input != "INVALID_INPUT": assert response.text == response_text # --------------------------------------------------------------------------- # Coverage tests for security hardening (error paths & input validation) # --------------------------------------------------------------------------- def test_surge_invalid_formula_characters(): """SURGE rejects formulas with invalid characters.""" response = client.get( "/latest/tools/generate-structures?molecular_formula=C6H6%3Brm" ) assert response.status_code in [422, 500] def test_generate_structures_invalid_formula_special(): """Generate structures rejects formula with special chars.""" response = client.get( "/latest/tools/generate-structures?molecular_formula=C6H6%21%40" ) assert response.status_code in [422, 500]