PubChem-MCP

""" Tests for PubChem structure search endpoints. """ import pytest from pubchem_mcp_server import ( search_by_substructure, search_by_similarity, search_by_exact_structure ) # Test data TEST_SMILES = "CC(=O)OC1=CC=CC=C1C(=O)O" # Aspirin TEST_SUBSTRUCTURE = "C1=CC=CC=C1" # Benzene ring TEST_INVALID_SMILES = "XXX" @pytest.mark.asyncio async def test_search_by_substructure(): """Test substructure search functionality.""" result = await search_by_substructure(TEST_SUBSTRUCTURE) assert "Compound" in result assert "PubChem CID" in result assert "Formula" in result assert "Weight" in result @pytest.mark.asyncio async def test_search_by_similarity(): """Test similarity search functionality.""" result = await search_by_similarity(TEST_SMILES, threshold=0.8) assert "Compound" in result assert "PubChem CID" in result assert "Formula" in result assert "Weight" in result @pytest.mark.asyncio async def test_search_by_exact_structure(): """Test exact structure search functionality.""" result = await search_by_exact_structure(TEST_SMILES) assert "Exact Structure Match" in result assert "Name" in result assert "PubChem CID" in result assert "Formula" in result assert "Weight" in result @pytest.mark.asyncio async def test_error_handling(): """Test error handling for invalid inputs.""" # Test invalid SMILES for substructure search result = await search_by_substructure(TEST_INVALID_SMILES) assert "Error" in result # Test invalid SMILES for similarity search result = await search_by_similarity(TEST_INVALID_SMILES) assert "Error" in result # Test invalid SMILES for exact structure search result = await search_by_exact_structure(TEST_INVALID_SMILES) assert "Error" in result