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Add release workflow for PyPI -> v1.1.0
- Add release workflow `release.yml` for GitHub Actions - Refactor CI pipeline with `ci.yml`, delete previous pipeline `python-app.yml` - Switch to `uv` for package management and dependency handling - Reorganize files for better consistency and implementation - Improve documentation by adding docstrings - Update `README.md` to show badges and current status - Bump to version 1.1.0 and implement `__version__`
1 parent ce47397 commit 427d84e

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‎.github/workflows/ci.yml‎

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name: CI
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on:
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push:
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branches: [ main ]
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pull_request:
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branches: [ main ]
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jobs:
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test:
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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os: [ubuntu-latest, windows-latest, macos-latest]
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python-version: ["3.10", "3.12"]
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steps:
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- uses: actions/checkout@v4
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- name: Set up uv
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uses: astral-sh/setup-uv@v3
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with:
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version: "latest"
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- name: Set up Python ${{ matrix.python-version }}
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run: uv python install ${{ matrix.python-version }}
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- name: Install dependencies
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run: uv sync --dev
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- name: Run tests with coverage
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run: uv run pytest -v --cov=src --cov-report=term --cov-report=xml
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lint:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: Set up uv
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uses: astral-sh/setup-uv@v3
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with:
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version: "latest"
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- name: Install dependencies
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run: uv sync --dev
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- name: Run ruff linting
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run: uv run ruff check src test

‎.github/workflows/python-app.yml‎

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This file was deleted.

‎.github/workflows/release.yml‎

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name: Release
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on:
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release:
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types: [published]
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jobs:
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pypi:
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name: Publish to PyPI
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runs-on: ubuntu-latest
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environment: pypi
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permissions:
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id-token: write
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steps:
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- name: Checkout code
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uses: actions/checkout@v4
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- name: Set up uv
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uses: astral-sh/setup-uv@v3
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- name: Install dependencies
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run: uv sync --dev
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- name: Run tests before release
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run: uv run pytest -v
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- name: Build package
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run: uv build
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- name: Verify build
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run: |
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ls -la dist/
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uv run twine check dist/*
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- name: Smoke test (wheel)
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run: |
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WHEEL=$(ls dist/*.whl)
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uv run --isolated --no-project -p 3.12 --with "$WHEEL" python -c "from casregnum import CAS; print('Import successful'); caffeine=CAS('58-08-2'); print('Check Digit:', caffeine.check_digit)"
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- name: Publish to PyPI
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run: uv publish --trusted-publishing always

‎.gitignore‎

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@@ -133,6 +133,5 @@ dmypy.json
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.vscode/
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local/
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MANIFEST.in
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pyproject.toml
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setup.py
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VERSION

‎README.md‎

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# casregnum
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3-
![PyPI](https://img.shields.io/pypi/v/casregnum)
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![pytest](https://github.com/molshape/CASRegistryNumbers/actions/workflows/python-app.yml/badge.svg)
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![PyPI Version](https://img.shields.io/pypi/v/casregnum)
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![CI](https://github.com/molshape/CASRegistryNumbers/actions/workflows/ci.yml/badge.svg)
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![Python Versions](https://img.shields.io/pypi/pyversions/casregnum)
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![License](https://img.shields.io/github/license/molshape/casregnum) \
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![GitHub stars](https://img.shields.io/github/stars/molshape/casregnum)
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59

610
Python class to manage, check and sort CAS Registry Numbers® (CAS RN®).
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‎pyproject.toml‎

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[project]
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name = "casregnum"
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version = "1.1.0"
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description = "Python class to manage, check and sort CAS Registry Numbers® (CAS RN®)"
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readme = "README.md"
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authors = [
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{name = "Axel Müller", email = "molshape@gmx.net"},
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]
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maintainers = [
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{name = "Axel Müller", email = "molshape@gmx.net"},
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]
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requires-python = ">=3.10"
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classifiers = [
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"Programming Language :: Python :: 3.10",
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"Programming Language :: Python :: 3.11",
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"Programming Language :: Python :: 3.12",
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"Operating System :: OS Independent",
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"License :: OSI Approved :: MIT License",
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"Topic :: Scientific/Engineering :: Chemistry",
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]
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license = "MIT"
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license-files = ["LICENSE"]
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dependencies = []
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[project.urls]
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Homepage = "https://github.com/molshape/CASRegistryNumbers"
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Issues = "https://github.com/molshape/CASRegistryNumbers/issues"
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Repository = "https://github.com/molshape/CASRegistryNumbers.git"
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[build-system]
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requires = ["hatchling"]
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build-backend = "hatchling.build"
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[tool.uv]
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dev-dependencies = [
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"pytest",
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"pytest-sugar",
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"pytest-cov",
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"ruff",
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"twine",
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]
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[tool.pytest.ini_options]
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testpaths = ["test"]
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python_files = ["test_*.py"]
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python_classes = ["Test*"]
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python_functions = ["test_*"]
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addopts = [
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"--strict-markers",
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"--strict-config",
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"--verbose",
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]
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[tool.ruff]
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line-length = 88
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target-version = "py310"
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[tool.ruff.lint]
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select = [
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"E", # pycodestyle errors
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"W", # pycodestyle warnings
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"F", # pyflakes
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"I", # isort
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"B", # flake8-bugbear
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"C4", # flake8-comprehensions
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"UP", # pyupgrade
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]
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ignore = [
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"E501", # line too long
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]
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[tool.ruff.format]
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quote-style = "double"
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indent-style = "space"
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skip-magic-trailing-comma = false
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line-ending = "auto"
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[tool.coverage.run]
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source = ["src"]
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omit = ["test/*"]
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[tool.coverage.report]
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exclude_lines = [
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"pragma: no cover",
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"def __repr__",
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"if self.debug:",
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"if settings.DEBUG",
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"raise AssertionError",
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"raise NotImplementedError",
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"if 0:",
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"if __name__ == .__main__.:",
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]

‎src/__init__.py‎

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‎src/casregnum/__init__.py‎

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__all__ = ["CAS"]
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from .casregnum import CAS
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try:
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from importlib.metadata import version
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__version__ = version("casregnum")
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except ImportError:
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__version__ = "unknown"

src/casregnum.py renamed to src/casregnum/casregnum.py

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"""
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Class for CAS Registry Numbers® (CAS RN®)
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allwos to manage, check and sort CAS Registry Numbers®
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allows to manage, check and sort CAS Registry Numbers®
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see https://www.cas.org/support/documentation/chemical-substances/checkdig
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for a complete specification of the CAS Registry Numbers®
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and the calculation method to determine the check digit
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"""
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class CAS:
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def __init__(self, cas_rn):
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"""
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Class for CAS Registry Numbers® (CAS RN®) -
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allows to manage, check and sort CAS Registry Numbers®
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Example usage:
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```python
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from casregnum import CAS
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caffeine = CAS("58-08-2")
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print(caffeine)
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```
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"""
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def __init__(self, cas_rn: int | str) -> None:
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# case that input cas_rn is an integer
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if isinstance(cas_rn, int):
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self.cas_integer = cas_rn
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# case that cas_rn is neither an integer nor a string
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else:
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raise TypeError(
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f"Invalid CAS Registry Number format '{cas_rn}' (expected an integer (<class 'int'>) "
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f"or a string (<class 'str'>), but found {type(cas_rn)})"
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f"Invalid CAS Registry Number format '{cas_rn}' (expected an integer (<class 'int'>) or a string (<class 'str'>), but found {type(cas_rn)})"
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)
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# extract check digit = last digit of the CAS number
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self.check_digit = int(str(cas_rn)[-1])
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# default string output for CAS Registry Numbers
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def __str__(self):
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def __str__(self) -> str:
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return str(self.cas_string)
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# defines a representation for CAS Registry Numbers
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def __repr__(self) -> str:
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return f"CAS(cas_rn='{self.cas_string}')"
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# defines a string format for CAS Registry Numbers
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def __format__(self, format_spec):
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def __format__(self, format_spec) -> str:
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return f"{self.cas_string:{format_spec}}"
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# checks if two CAS Registry Numbers are equal
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def __eq__(self, other):
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return True if self.cas_integer == other.cas_integer else False
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def __eq__(self, other: object) -> bool:
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if not isinstance(other, CAS):
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return False
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return self.cas_integer == other.cas_integer
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# checks if self.cas_integer < other.cas_integer
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def __lt__(self, other):
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return True if self.cas_integer < other.cas_integer else False
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def __lt__(self, other: object) -> bool:
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if not isinstance(other, CAS):
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return NotImplemented
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return self.cas_integer < other.cas_integer
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# Returns CAS Registry Number
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@property
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def cas_string(self):
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def cas_string(self) -> str:
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"""
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Returns the CAS Registry Number as a formatted string (e.g. "58-08-2").
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"""
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return self.__cas_string
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# Sets CAS Registry Number
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# if the passed input value is a string, parse the string according to _____00-00-0
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# if the passed input value is an integer, create the string arrocing to _____00-00-0
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@cas_string.setter
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def cas_string(self, cas_rn):
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def cas_string(self, cas_rn: str) -> None:
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# convert (formatted) CAS string into integer
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if regex_cas := re.match(r"^(\d{2,7})\-(\d{2})-(\d{1})$", cas_rn):
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self.cas_integer = self.__cas_integer = int(
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# Returns CAS Registry Number as an integer (without the hyphens)
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@property
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def cas_integer(self):
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def cas_integer(self) -> int:
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"""
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Returns the CAS Registry Number as an integer (e.g. 58082).
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"""
7498
return self.__cas_integer
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@cas_integer.setter
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def cas_integer(self, cas_rn):
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def cas_integer(self, cas_rn: int) -> None:
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# by definition, the lowest theoretical CAS number is 10-00-4,
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# the officially lowest CAS number on record is 35-66-5 (as of June 2019)
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# (Source: https://twitter.com/CASChemistry/status/1144222698740092929)
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# Returns check digit of the CAS Registry Number
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@property
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def check_digit(self):
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def check_digit(self) -> int:
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"""
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Returns the check digit of the CAS Registry Number (e.g. 2 for "58-08-2").
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"""
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return self.__check_digit
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# Sets the CAS Registry Number check digit
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@check_digit.setter
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def check_digit(self, digit_to_test):
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def check_digit(self, digit_to_test: int) -> None:
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# check if the check digit fits to the CAS Number
96123
# Source: https://www.cas.org/support/documentation/chemical-substances/checkdig
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# get the CAS number without the check digit = integer value of (cas_integer/10)

‎test/test_functionality.py‎

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import pytest
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from casregnum import CAS
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