All notable changes to this project will be documented in this file.
The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.
- Comprehensive DataFrame utilities for converting EPI Suite and EcoSAR results to pandas DataFrames
- 45+ properties extracted from EPI Suite results including:
- Chemical identification and classification
- Physical-chemical properties (Log Kow, melting/boiling points, solubility, etc.)
- Environmental fate (atmospheric half-life, biodegradation, bioconcentration)
- Detailed atmospheric chemistry (hydroxyl radical and ozone reaction rates)
- Bioconcentration with trophic level data
- Water volatilization parameters
- Dermal permeability coefficients
- Fugacity model persistence and compartment half-lives
- Sewage treatment removal efficiencies
- Hydrolysis rate constants
- Excel export functionality with multiple sheets and formatting
- Summary statistics generation for results analysis
- Comprehensive MkDocs documentation with API references and examples
- GitHub Actions workflows for automated testing and documentation deployment
- Dependabot configuration for automated dependency updates
- Contributing guidelines, security policy, and issue templates
- Experimental data integration for model validation
- Updated package structure with improved organization
- Enhanced test coverage with comprehensive test cases
- Improved error handling and data validation
- Updated README with detailed usage examples and badges
- Complete CI/CD pipeline with GitHub Actions
- Documentation deployment to GitHub Pages
- Automated testing across multiple Python versions and operating systems
- Code quality checks with linting and type checking
- Basic EPI Suite API client functionality
- Models for EPI Suite data structures
- Utility functions for common operations
- Experimental data handling capabilities
- Initial test suite
- Basic documentation