fix: Extract binding affinity from DockingResult object in validation… #46

	name: CI/CD Pipeline

	on:
	push:
	branches: [main, develop]
	pull_request:
	branches: [main, develop]

	jobs:
	lint:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v3

	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: '3.9'

	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install black pylint mypy types-PyYAML
	pip install -e ".[dev]"

	- name: Lint with Black
	run: black --check src/autoscan tests/

	- name: Lint with Pylint
	run: pylint src/autoscan --exit-zero

	- name: Type check with mypy
	run: mypy src/autoscan --ignore-missing-imports

	test:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v3

	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: '3.9'

	- name: Install system dependencies
	run: \|
	sudo apt-get update
	sudo apt-get install -y openbabel \|\| true

	- name: Install Python dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install -e ".[dev]"

	- name: Run tests
	run: pytest tests/ -v --cov=src/autoscan

	docker:
	runs-on: ubuntu-latest
	needs: [lint, test]
	if: github.event_name == 'push' && github.ref == 'refs/heads/main'
	steps:
	- uses: actions/checkout@v3

	- name: Build Docker image
	run: docker build -t autoscan:latest .

	- name: Test Docker image
	run: docker run --rm autoscan:latest --help

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