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Changelog

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

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

0.4.0 - 2025-01-06

Added

  • ExtraData API: New ExtraData class for accessing reference counts and metadata
  • get_data_by_dtxsid() - Get reference data for single chemical
  • get_data_by_dtxsid_batch() - Batch retrieval of reference data
  • MkDocs Documentation: Complete documentation site with Material theme
  • API reference documentation using mkdocstrings
  • User guides and tutorials
  • Examples and best practices
  • Jupyter Notebooks: Added extra_data_examples.ipynb with 9 examples
  • Tests: Complete test suite for ExtraData functionality

Changed

  • Updated package version to 0.4.0
  • Updated __init__.py to export ExtraData class

Fixed

  • URL Construction Bug: Fixed URL joining issue in all API classes
  • Changed endpoints from absolute paths (/chemical/...) to relative paths (chemical/...)
  • Ensured base_url always ends with / for proper urljoin behavior
  • Fixed issue where /ctx-api was being dropped from URLs

0.3.0 - 2025-01-05

Added

  • ChemicalProperties API: Complete implementation with 14 methods
  • Property summaries (physchem and fate)
  • Predicted properties (QSAR models)
  • Experimental properties (measured data)
  • Environmental fate properties
  • Range searches and batch operations
  • Modern Setup Configuration:
  • Migrated to pyproject.toml (PEP 621, 517, 518, 561)
  • Added CLI entry points (pycomptox-setup)
  • Type checking support with py.typed marker
  • CLI Tool: __main__.py with commands:
  • set - Save API key
  • show - Display configuration
  • test - Test API connectivity
  • delete - Remove saved API key
  • Documentation:
  • CHEMICAL_PROPERTIES.md - Complete API documentation
  • INSTALLATION.md - Installation guide
  • MODERN_SETUP.md - Setup documentation
  • Tests: Comprehensive test suites for all modules
  • Notebooks: chemical_properties_examples.ipynb with 10 examples

Changed

  • Updated package structure to use modern Python packaging
  • Replaced setup.py with minimal shim
  • Added optional dependencies for dev, notebook, and docs

0.2.0 - 2025-01-04

Added

  • ChemicalDetails API: Complete implementation with 5 methods and 8 projection types
  • Batch Operations: Added batch methods for all API classes
  • Rate Limiting: Configurable delay between API calls
  • API Key Management:
  • Persistent storage of API keys
  • Platform-specific config directories
  • Helper functions: save_api_key(), load_api_key(), delete_api_key()
  • Documentation:
  • CHEMICAL_DETAILS.md - Details API documentation
  • IMPROVEMENTS_v0.2.0.md - Feature documentation
  • Tests: Test suites for details and batch operations
  • Notebooks: chemical_details_examples.ipynb with 10 examples

Changed

  • Improved error handling across all API classes
  • Enhanced type hints and docstrings

0.1.0 - 2025-01-03

Added

  • Chemical Search API: Initial implementation with 11 search methods
  • Search by name, CASRN, InChIKey, SMILES, formula, and mass
  • Batch search capabilities
  • Project Structure:
  • Package layout with src/pycomptox/
  • Basic setup.py configuration
  • MIT License
  • README with basic usage
  • Documentation:
  • CHEMICAL_SEARCH.md - Search API documentation
  • Initial examples
  • Tests: Basic test suite
  • Notebooks: chemical_search_examples.ipynb with 10 examples

Infrastructure

  • GitHub repository setup
  • Python package structure
  • Dependencies: requests

[Unreleased]

Planned Features

  • Additional API endpoints (if available from CompTox)
  • Async support for concurrent requests
  • CLI tools for common operations
  • Data export utilities
  • Integration examples with pandas/numpy
  • Performance optimizations

Version Number Scheme

  • Major (X.0.0): Breaking changes
  • Minor (0.X.0): New features, backward compatible
  • Patch (0.0.X): Bug fixes, backward compatible