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Changelog

All notable changes to PyEPISuite will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[Unreleased]

Added

  • Complete MkDocs documentation with Material theme
  • Comprehensive user guides and examples
  • API reference documentation

Changed

  • Improved code organization and structure
  • Enhanced error handling and validation

[0.1.0] - 2024-12-XX

Added

  • DataFrame Utilities Module (dataframe_utils.py)
  • episuite_to_dataframe() - Convert EPI Suite results to DataFrame
  • ecosar_to_dataframe() - Convert EcoSAR results to DataFrame
  • episuite_experimental_to_dataframe() - Extract experimental values
  • combine_episuite_ecosar_dataframes() - Merge datasets
  • export_to_excel() - Multi-sheet Excel export

  • create_summary_statistics() - Generate descriptive statistics

  • Enhanced Dependencies

  • Added pandas (>=1.5.0) for DataFrame operations

  • Added openpyxl (>=3.0.0) for Excel export functionality

  • Documentation Infrastructure

  • MkDocs configuration with Material theme
  • Comprehensive user guides and tutorials
  • Real-world examples and use cases

  • Complete API reference with auto-generated docs

  • New Features

  • Structured data access with 41 EPI Suite properties
  • Support for 12 EcoSAR prediction columns
  • Experimental data extraction and validation
  • Multi-format export capabilities (Excel, CSV)
  • Statistical analysis utilities

Enhanced

  • Core API Client (api_client.py)
  • Improved error handling and timeout management

  • Better documentation and type hints

  • Utility Functions (utils.py)

  • Enhanced CAS number validation
  • Robust batch processing support

  • Improved logging and error reporting

  • Data Models (models.py)

  • Complete dataclass definitions for all API responses
  • Type-safe data structures
  • Comprehensive property coverage

Documentation

  • Getting Started Guide
  • Installation instructions
  • Quick start tutorial

  • Basic usage examples

  • User Guides

  • API client usage
  • DataFrame utilities

  • Experimental data access

  • Examples

  • Basic usage patterns
  • Advanced data analysis workflows

  • Batch processing scenarios

  • API Reference

  • Complete function documentation
  • Parameter descriptions
  • Return value specifications
  • Usage examples

Developer Experience

  • Type Safety
  • Complete type hints throughout codebase
  • Type-safe DataFrame operations

  • Runtime type validation

  • Error Handling

  • Graceful handling of API failures
  • Informative error messages

  • Fallback strategies for missing data

  • Performance

  • Efficient DataFrame operations
  • Optimized API usage patterns
  • Memory-conscious data processing

[0.0.1] - 2024-XX-XX

Added

  • Initial release
  • Basic API client functionality
  • Core data models
  • Experimental data access
  • Basic utility functions

Features

  • Search chemicals by CAS, SMILES, or name
  • Submit chemicals for EPI Suite predictions
  • Access EcoSAR ecotoxicity models
  • Basic experimental data integration
  • CAS number validation

Version Comparison

0.1.0 vs 0.0.1 Improvements

Feature 0.0.1 0.1.0
Data Format Raw dictionaries Structured DataFrames
Export Options JSON only Excel, CSV, multiple sheets
Documentation Basic README Comprehensive docs site
Type Safety Partial Complete type hints
Analysis Tools None Statistical utilities
Experimental Data Basic access Structured extraction
Error Handling Basic Robust with fallbacks
Examples Minimal Real-world workflows

Migration Guide (0.0.1 → 0.1.0)

If upgrading from version 0.0.1:

New Requirements

pip install pandas>=1.5.0 openpyxl>=3.0.0

DataFrame Conversion

# Old way (0.0.1)
results = submit_to_episuite(ids)
# Work with raw dictionary structures

# New way (0.1.0)
from pyepisuite.dataframe_utils import episuite_to_dataframe
epi_results, ecosar_results = submit_to_episuite(ids)
df = episuite_to_dataframe(epi_results)

Excel Export

# New functionality in 0.1.0
from pyepisuite.dataframe_utils import export_to_excel
export_to_excel({
    'EPI_Results': epi_df,
    'EcoSAR_Results': ecosar_df
}, 'results.xlsx')

Planned Features

Version 0.2.0 (Planned)

  • Visualization Module
  • Pre-built plotting functions
  • Interactive dashboards

  • Property correlation plots

  • Advanced Analysis

  • QSAR model validation
  • Uncertainty quantification

  • Batch comparison tools

  • Integration Features

  • ChemSpider integration
  • PubChem data access
  • OECD toolbox compatibility

Version 0.3.0 (Planned)

  • Machine Learning Tools
  • Property prediction models
  • Similarity analysis

  • Clustering algorithms

  • Regulatory Support

  • REACH compliance checking
  • EPA guidelines integration
  • Risk assessment frameworks

Breaking Changes

None (0.1.0)

Version 0.1.0 maintains full backward compatibility with 0.0.1. All existing code will continue to work without modification.

Contributors

Version 0.1.0

  • Ali A. Eftekhari - DataFrame utilities, documentation, testing

Version 0.0.1

  • Ali A. Eftekhari - Initial API client and core functionality

Acknowledgments

  • EPA for providing the EPISuite and EcoSAR APIs
  • The pandas development team for the excellent DataFrame library
  • The MkDocs community for documentation tools
  • All users who provided feedback and feature requests