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Release Notes

MOLRAPTOR 0.1.1 establishes the professional development foundation, migrating to hatchling, adopting a clean public API, and restructuring the package architecture.

0.1.1 Highlights

  • Migrated build backend from setuptools to hatchling.
  • Replaced typer CLI with argparse following project conventions.
  • Introduced version.py as single source of truth for project version.
  • Flattened package structure — removed steps/, services/, utils/ subdirectories.
  • Rewrote pipeline.py as a public doorway with run() and validate_config().
  • Rewrote result_manager.py — imports version metadata, integrates dataset statistics.
  • Replaced MIT license with GNU LGPL v3 or later.
  • Added CITATION.cff, CHANGELOG.md, environment.yml, mkdocs.yml.
  • Added initial test suite (13 tests passing).

Validation Targets

Before release, validate:

mkdocs build --strict
python -m pytest tests/ -v
python -m build --no-isolation
python -m twine check dist/*
molraptor --help
molraptor run --help
molraptor --version

Full Changelog

The complete release history is maintained in the repository changelog:

Changelog

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

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

[Unreleased]

[0.1.1] - 2026-05-28

Added

  • CITATION.cff for software citation metadata.
  • CHANGELOG.md to track project history.

Changed

  • License changed from MIT to GNU LGPL v3 or later (LGPL-3.0-or-later).
  • pyproject.toml: version updated to 0.1.0 and Python requirement lowered to >=3.11.

[0.1.0] - 2025-06-12

Added

  • Initial pre-release of MOLRAPTOR (formerly tagged as v1.0.0).
  • Modular pipeline architecture: fetch → curate → fingerprint → validate.
  • PubChem REST API integration via PubChemService.
  • Morgan fingerprint generation using RDKit (GetMorganGenerator).
  • YAML-based configuration schema via Pydantic v2 (MolraptorConfig).
  • CLI entry point via Typer (molraptor run, molraptor version).
  • Abstract base class BaseStep for pipeline step contract.
  • Utility modules: chunks, log_print, validators, reporter, result_manager.
  • Initial configs/default.yaml with PPARγ dataset configuration.
  • MIT License (superseded in v0.1.1).