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Changelog

All notable changes to mol-platform will be documented in this file.

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

[1.0.0] - 2025-12-28

Released

  • Official 1.0.0 release with all improvements

Added

  • Initial release of mol-platform: containerized microservice for molecular simulation
  • Molecule generation with random mutations (substituents, bond orders, atom swaps)
  • REST API with FastAPI backend
  • React frontend with visualization
  • Docker Compose setup with PostgreSQL, Redis, Celery
  • Comprehensive testing (unit + e2e)
  • Ruff linting and pre-commit hooks
  • Input validation and error handling
  • LRU caching for performance
  • Environment configuration with .env.example
  • Complete documentation

Fixed

  • Corrected SMILES string manipulation with proper RDKit molecular editing
  • Added sanitization to prevent invalid molecules
  • Replaced numpy random with built-in random for simplicity
  • Fixed Docker dependencies and PYTHONPATH
  • Resolved npm vulnerabilities
  • Improved API health endpoint with version info
  • Added comprehensive input validation

Changed

  • Stabilized Python version to 3.12 across all environments
  • Updated dependencies for compatibility
  • Enhanced error messages and logging

Technical Improvements

  • Type-safe random selections
  • Modular mutation strategies
  • Clean code with linting
  • CI/CD pipeline with automated testing
  • Production-ready containerization