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Tests

Unit tests and integration tests for the BondForge.

Status

⚠️ Test suite is under development

We're working on comprehensive test coverage. Contributions welcome!

Planned Test Coverage

Unit Tests

• test_interaction_analyzer.py - Core analyzer functions
• test_extended_analyzer.py - Extended analyzer functions
• test_visualizer.py - Visualization functions
• test_distance_calculations.py - Geometric calculations
• test_angle_calculations.py - Angular measurements
• test_energy_estimates.py - Energy calculations

Integration Tests

• test_full_analysis.py - End-to-end analysis pipeline
• test_export.py - Export functionality
• test_large_structures.py - Performance on large proteins
• test_multi_chain.py - Multi-chain structure handling

Test Data

• Sample PDB files for testing
• Known interaction examples
• Edge case structures
• Invalid input handling

Running Tests

Once tests are implemented, run with:

# Run all tests
pytest tests/

# Run with coverage
pytest tests/ --cov=src --cov-report=html

# Run specific test file
pytest tests/test_interaction_analyzer.py

# Run with verbose output
pytest tests/ -v

Contributing Tests

We especially need help with:

1. Test Data: Finding good test structures with known interactions
2. Edge Cases: Unusual structures, missing atoms, etc.
3. Performance Tests: Benchmarking on large structures
4. Validation Tests: Comparing with other tools

See CONTRIBUTING.md for guidelines.

Test Structure Template

import pytest
from src.interaction_analyzer import ProteinInteractionAnalyzer

class TestHydrogenBonds:
    @pytest.fixture
    def analyzer(self):
        return ProteinInteractionAnalyzer('tests/data/test_structure.pdb')
    
    def test_find_hydrogen_bonds(self, analyzer):
        h_bonds = analyzer.find_hydrogen_bonds()
        assert len(h_bonds) > 0
        assert 'donor' in h_bonds[0]
        assert 'acceptor' in h_bonds[0]
    
    def test_hydrogen_bond_distance(self, analyzer):
        h_bonds = analyzer.find_hydrogen_bonds(distance_cutoff=3.0)
        for bond in h_bonds:
            assert bond['distance'] <= 3.0

CI/CD

Tests will run automatically on:

• Pull requests
• Pushes to main/develop branches
• Release tags

See .github/workflows/ci.yml for configuration.

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Help Wanted! 🙏

If you'd like to contribute to test development, please:

1. Open an issue to discuss
2. Submit a PR with new tests
3. Help validate existing functionality

Thank you for helping make this software more reliable!