#!/usr/bin/env python3
"""
Test script to verify RDKit installation in Docker container
"""
import sys
import os
def test_rdkit_import():
"""Test RDKit import and basic functionality"""
try:
print("Testing RDKit import...")
from rdkit import Chem
print("✓ RDKit imported successfully")
# Test basic functionality
mol = Chem.MolFromSmiles("CCO")
if mol is not None:
print("✓ RDKit can parse SMILES strings")
smiles = Chem.MolToSmiles(mol)
print(f" Example: CCO -> {smiles}")
else:
print("✗ RDKit cannot parse SMILES strings")
return False
# Test drawing functionality
try:
from rdkit.Chem import Draw
print("✓ RDKit drawing module imported")
except ImportError as e:
print(f"✗ RDKit drawing module import failed: {e}")
return False
return True
except ImportError as e:
print(f"✗ RDKit import failed: {e}")
return False
def test_matplotlib():
"""Test matplotlib in headless environment"""
try:
print("\nTesting matplotlib...")
import matplotlib
print(f"✓ Matplotlib version: {matplotlib.__version__}")
print(f"✓ Backend: {matplotlib.get_backend()}")
import matplotlib.pyplot as plt
print("✓ Matplotlib.pyplot imported successfully")
# Test basic plotting
fig, ax = plt.subplots()
ax.plot([1, 2, 3], [1, 4, 2])
plt.close()
print("✓ Matplotlib can create plots")
return True
except Exception as e:
print(f"✗ Matplotlib test failed: {e}")
return False
def test_other_dependencies():
"""Test other dependencies"""
dependencies = [
("numpy", "NumPy"),
("pandas", "Pandas"),
("networkx", "NetworkX"),
("plotly", "Plotly"),
("PIL", "Pillow"),
("mcp", "MCP SDK")
]
print("\nTesting other dependencies...")
all_passed = True
for module, name in dependencies:
try:
__import__(module)
print(f"✓ {name} imported successfully")
except ImportError as e:
print(f"✗ {name} import failed: {e}")
all_passed = False
return all_passed
def main():
"""Main test function"""
print("=" * 50)
print("RDKit Docker Container Test")
print("=" * 50)
# Set matplotlib backend
os.environ['MPLBACKEND'] = 'Agg'
# Run tests
rdkit_ok = test_rdkit_import()
matplotlib_ok = test_matplotlib()
other_ok = test_other_dependencies()
print("\n" + "=" * 50)
print("Test Results:")
print(f"RDKit: {'✓ PASS' if rdkit_ok else '✗ FAIL'}")
print(f"Matplotlib: {'✓ PASS' if matplotlib_ok else '✗ FAIL'}")
print(f"Other Dependencies: {'✓ PASS' if other_ok else '✗ FAIL'}")
if rdkit_ok and matplotlib_ok and other_ok:
print("\n🎉 All tests passed! Container is ready.")
sys.exit(0)
else:
print("\n❌ Some tests failed. Check the output above.")
sys.exit(1)
if __name__ == "__main__":
main()
