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Installation Guide

Modern Setup (Recommended)

PyCompTox now uses modern Python packaging standards (PEP 621) with pyproject.toml.

Quick Install

# Install from source
pip install .

# Install with development dependencies
pip install -e ".[dev]"

# Install with documentation tools
pip install -e ".[docs]"

Install Options

Standard Installation:

pip install .

Installs only the core dependencies (requests).

Development Installation:

pip install -e ".[dev]"

Includes:

  • pytest, pytest-cov (testing)
  • pytest-mock (test mocking)
  • types-requests (type stubs)

Documentation Support:

pip install -e ".[docs]"

Includes:

  • mkdocs (documentation site)
  • mkdocs-material (theme)
  • mkdocstrings[python] (API docs)

Editable Install

For development, use editable mode (-e flag):

# Editable install with dev dependencies
pip install -e ".[dev]"

This allows you to make changes to the code without reinstalling.

Build Distribution

To build distribution packages:

# Install build tools
pip install build

# Build wheel and source distribution
python -m build

This creates:

  • dist/pycomptox-0.3.0-py3-none-any.whl (wheel)
  • dist/pycomptox-0.3.0.tar.gz (source)

Configuration Files

pyproject.toml

All project metadata and build configuration is in pyproject.toml:

  • Package metadata (name, version, description)
  • Dependencies
  • Optional dependencies (dev, docs)
  • Tool configurations (black, mypy, pytest, coverage)

setup.py

The setup.py file is now a minimal shim for backward compatibility with older tools. All configuration is in pyproject.toml.

MANIFEST.in

Controls which files are included in source distributions:

  • Documentation (README, LICENSE, docs/)
  • Type information (py.typed)
  • Tests (optional)

Type Checking Support

PyCompTox is fully typed and includes a py.typed marker file (PEP 561), enabling:

# Type check your code that uses PyCompTox
mypy your_script.py

Command-Line Interface

After installation, you can use the CLI:

# Save API key
pycomptox-setup set YOUR_API_KEY

# Show configuration
pycomptox-setup show

# Test API connection
pycomptox-setup test

# Delete API key
pycomptox-setup delete

Or use Python module syntax:

python -m pycomptox set YOUR_API_KEY

Virtual Environment (Recommended)

Always use a virtual environment:

# Create virtual environment
python -m venv venv

# Activate (Windows)
venv\Scripts\activate

# Activate (Unix/macOS)
source venv/bin/activate

# Install PyCompTox
pip install -e ".[dev]"

Verify Installation

import pycomptox
print(pycomptox.__version__)  # Should print: 0.3.0

# Check available classes
from pycomptox.chemical import Chemical, ChemicalDetails, ChemicalProperties

Development Workflow

  1. Clone repository:

    git clone https://github.com/USEtox/PyCompTox.git
cd PyCompTox

  2. Create virtual environment:

    python -m venv venv
source venv/bin/activate  # or venv\Scripts\activate on Windows

  3. Install in editable mode with dev dependencies:

    pip install -e ".[dev]"

  4. Run tests:

    pytest tests/

  5. Format code:

    black src/ tests/

  6. Type check:

    mypy src/pycomptox

  7. Lint:

    flake8 src/ tests/

Troubleshooting

"No module named 'pycomptox'"

Make sure you installed the package:

pip install -e .

Import errors after changes

If you installed in editable mode, Python should pick up changes automatically. If not:

pip install -e . --force-reinstall --no-deps

Type checking issues

Install type stubs:

pip install types-requests

Build errors

Make sure you have the latest build tools:

pip install --upgrade pip setuptools wheel build

Requirements

  • Python 3.8 or higher
  • pip (usually comes with Python)
  • Internet connection (for API access)

Platform Support

PyCompTox is pure Python and works on:

  • ✓ Windows
  • ✓ macOS
  • ✓ Linux
  • ✓ Any platform with Python 3.8+

Getting Help