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| """Docking Engine (Component 12) unit tests — no DB, no binary deps.""" | |
| import sys | |
| from pathlib import Path | |
| sys.path.insert(0, str(Path(__file__).resolve().parents[1])) | |
| from app.engines import ENGINES, docking_engine | |
| DOCK_OK = { | |
| "pdb_id": "1ai8", | |
| "smiles": "COc1ccccc1", | |
| "num_poses": 3, | |
| "poses": [ | |
| {"affinity": -9.4, "rmsd_lb": 0.0, "rmsd_ub": 0.4}, | |
| {"affinity": -8.7, "rmsd_lb": 1.2, "rmsd_ub": 2.1}, | |
| {"affinity": -7.9, "rmsd_lb": 2.4, "rmsd_ub": 3.8}, | |
| ], | |
| "interactions": {"h_bonds": 2, "hydrophobic": 3, "pi_stacking": 1, "salt_bridges": 0}, | |
| "box_center": {"x": 1, "y": 2, "z": 3}, | |
| "box_size": {"x": 24, "y": 24, "z": 24}, | |
| "vina_version": "1.2.5", | |
| "vina_seed": 42, | |
| } | |
| def test_registered_in_registry(): | |
| assert "docking" in ENGINES | |
| def test_parse_statistics_affinities(): | |
| result = docking_engine.parse(DOCK_OK) | |
| s = result.statistics | |
| assert s["num_poses"] == 3 | |
| assert abs(s["best_affinity"] - (-9.4)) < 1e-6 | |
| assert abs(s["mean_affinity"] - (-8.6666667)) < 1e-4 | |
| assert s["h_bonds"] == 2 | |
| def test_validate_passes_good_docking(): | |
| report = docking_engine.validate(docking_engine.parse(DOCK_OK)) | |
| assert report.valid, [c for c in report.checks if not c["passed"]] | |
| def test_validate_fails_no_poses(): | |
| raw = dict(DOCK_OK) | |
| raw["poses"] = [] | |
| raw["num_poses"] = 0 | |
| report = docking_engine.validate(docking_engine.parse(raw)) | |
| names = {c["name"] for c in report.checks if not c["passed"]} | |
| assert "poses_present" in names | |
| def test_validate_fails_affinity_out_of_window(): | |
| raw = dict(DOCK_OK) | |
| raw["poses"] = [{"affinity": 500.0, "rmsd_lb": 0, "rmsd_ub": 0}] | |
| report = docking_engine.validate(docking_engine.parse(raw)) | |
| names = {c["name"] for c in report.checks if not c["passed"]} | |
| assert "affinities_finite_in_window" in names | |
| def test_validate_fails_negative_rmsd(): | |
| raw = dict(DOCK_OK) | |
| raw["poses"] = [{"affinity": -8.0, "rmsd_lb": -1.0, "rmsd_ub": 0.5}] | |
| report = docking_engine.validate(docking_engine.parse(raw)) | |
| names = {c["name"] for c in report.checks if not c["passed"]} | |
| assert "rmsd_nonnegative" in names | |
| def test_validate_fails_bad_box(): | |
| raw = dict(DOCK_OK) | |
| raw["box_size"] = {"x": -5, "y": 0, "z": 24} | |
| report = docking_engine.validate(docking_engine.parse(raw)) | |
| names = {c["name"] for c in report.checks if not c["passed"]} | |
| assert "grid_box_valid" in names | |
| def test_export_csv_pose_table(): | |
| csv = docking_engine.export(docking_engine.parse(DOCK_OK), "csv") | |
| assert csv.startswith("pose,affinity,rmsd_lb,rmsd_ub") | |
| assert len(csv.splitlines()) == 4 # header + 3 poses | |
| def test_figure_svg_valid(): | |
| svg = docking_engine.figure(docking_engine.parse(DOCK_OK)) | |
| assert svg.count("<svg") == svg.count("</svg>") | |
| assert "Docking summary" in svg | |
| def test_validate_empty_degrades(): | |
| assert not docking_engine.validate(docking_engine.parse(None)).valid |