Open source code repository

All code for QSAR Kit is freely available at https://github.com/tahiri-lab/qsarkit.

Developer tools

For developers interested in contributing to qsarKit, here’s how you can set up your development environment:

Setting Up and Running Unit Tests

qsarKit uses pytest for unit testing. To set up and run unit tests:

1. Navigate to the project root directory.

2. Run the tests:

   pytest tests/
   

To generate a coverage report:

pytest --cov=qsar tests/

Linting and Code Formatting

We use flake8, pylint, black, and isort for linting and formatting. To run them:

1. Lint with flake8:

   flake8 qsar/ tests/
   

2. Check code with pylint:

   pylint qsar/ tests/
   

3. Format code with black:

   black qsar/ tests/
   

4. Sort imports with isort:

   isort qsar/ tests/
   

CI/CD Pipeline with GitHub Actions

The CI/CD pipeline for qsarKit is defined in .github/workflows/sphinx.yaml and includes the following jobs:

• Lint and Static Analysis: Checks the code for stylistic errors and potential bugs.

• Unit Tests and Coverage: Runs unit tests and reports on code coverage.

• Security Scan: Checks the project dependencies for known security vulnerabilities.

• Build and Deploy Docs: Builds the Sphinx documentation and deploys it to GitHub Pages.

These jobs ensure that the codebase maintains high quality and that the documentation is always up to date with the latest changes.