CI #62

	name: CI
	on:
	workflow_dispatch:
	pull_request:
	branches:
	- master
	push:
	branches:
	- master
	tags: '*'
	release:
	types:
	- published

	jobs:
	test:
	name: chembl_structure_pipeline (${{ matrix.os }}, ${{ matrix.python-version }}, ${{ matrix.rdkit-version }})
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: ["ubuntu-latest", "macos-latest"]
	python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
	rdkit-version: ["2023.9.1"]
	steps:
	- uses: actions/checkout@v3
	- uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install pytest build rdkit==${{ matrix.rdkit-version }}
	- name: Test with pytest
	run: \|
	pytest --doctest-modules

	- name: Build wheels
	run: python -m build

	- name: Upload artifacts
	uses: actions/upload-artifact@v3
	with:
	path: dist/*

	upload_all:
	name: Upload if release
	runs-on: ubuntu-latest
	needs: test
	if: github.event_name == 'release' && github.event.action == 'published'
	steps:
	- uses: actions/setup-python@v4
	with:
	python-version: "3.x"
	- uses: actions/download-artifact@v3
	with:
	name: artifact
	path: dist
	- uses: pypa/gh-action-pypi-publish@v1.5.1
	with:
	user: __token__
	password: ${{ secrets.pypi_password }}

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