Spaces:
Running
Running
File size: 2,970 Bytes
179e55d | 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 | """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 |