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| from app.services.docking_pose_analytics import cluster_poses, pose_rmsd_matrix, water_mediated_interactions | |
| PDBQT = """MODEL 1 | |
| HETATM 1 O1 LIG A 1 4.000 0.000 0.000 1.00 0.00 O | |
| HETATM 2 C1 LIG A 1 5.000 0.000 0.000 1.00 0.00 C | |
| ENDMDL | |
| MODEL 2 | |
| HETATM 1 O1 LIG A 1 4.500 0.000 0.000 1.00 0.00 O | |
| HETATM 2 C1 LIG A 1 5.500 0.000 0.000 1.00 0.00 C | |
| ENDMDL | |
| MODEL 3 | |
| HETATM 1 O1 LIG A 1 10.000 0.000 0.000 1.00 0.00 O | |
| HETATM 2 C1 LIG A 1 11.000 0.000 0.000 1.00 0.00 C | |
| ENDMDL | |
| """ | |
| PDB_WITH_WATER = """ATOM 1 N LYS A 1 0.000 0.000 0.000 1.00 20.00 N | |
| ATOM 2 CA LYS A 1 -1.000 0.000 0.000 1.00 20.00 C | |
| HETATM 3 O HOH A 101 2.000 0.000 0.000 1.00 20.00 O | |
| END | |
| """ | |
| def test_pairwise_pose_rmsd_is_symmetric_and_zero_on_diagonal(): | |
| result = pose_rmsd_matrix(PDBQT) | |
| matrix = result["matrix_angstrom"] | |
| assert result["models"] == [1, 2, 3] | |
| assert matrix[0][0] == 0.0 | |
| assert matrix[0][1] == matrix[1][0] == 0.5 | |
| assert result["symmetry_corrected"] is False | |
| def test_pose_clustering_separates_distant_pose(): | |
| result = cluster_poses(PDBQT, cutoff_angstrom=2.0) | |
| assert result["cluster_count"] == 2 | |
| memberships = [set(c["models"]) for c in result["clusters"]] | |
| assert {1, 2} in memberships | |
| assert {3} in memberships | |
| def test_water_bridge_is_geometric_and_heuristic(): | |
| result = water_mediated_interactions(PDB_WITH_WATER, PDBQT, cutoff_angstrom=3.5) | |
| assert result["status"] == "OBSERVED" | |
| assert result["bridge_count"] >= 1 | |
| assert result["evidence_class"] == "Heuristic" | |
| assert "Geometry alone" in result["limitation"] | |