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Prepare release (#2)
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* add data

* update analysis

* update analysis

* clean

* prepare release 0.0.1
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TieuLongPhan authored Oct 14, 2024
1 parent a9e54cb commit 7da0fce
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49 changes: 49 additions & 0 deletions .github/workflows/publish-package.yml
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name: PyPI publish

on:
release:
types: [published]

permissions:
contents: read

jobs:
build:
name: Build package
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v3
with:
python-version: '3.x'
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install build
- name: Build package
run: python -m build
- name: Upload artifact
uses: actions/upload-artifact@v4
with:
name: package
path: dist/

publish:
name: Upload release to PyPI
needs: build
runs-on: ubuntu-latest
environment:
name: pypi
url: https://pypi.org/p/syntemp
permissions:
id-token: write # IMPORTANT: this permission is mandatory for trusted publishing
steps:
- name: Download artifact
uses: actions/download-artifact@v4
with:
name: package
path: dist/
- name: Publish package to PyPI
uses: pypa/gh-action-pypi-publish@release/v1
Empty file removed Docs/Analysis/__init__.py
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26 changes: 0 additions & 26 deletions Docs/Analysis/data_reduction.py

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27 changes: 0 additions & 27 deletions Docs/Analysis/partition_benchmark.py

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56 changes: 0 additions & 56 deletions Docs/Analysis/test_cp.py

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32 changes: 32 additions & 0 deletions pyproject.toml
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[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[project]
name = "synutils"
version = "0.0.1"
authors = [
{name="Tieu Long Phan", email="[email protected]"}
]
description = "Graph-based reaction templates extraction"
readme = "README.md"
requires-python = ">=3.11"
classifiers = [
"Programming Language :: Python :: 3",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
]
dependencies = [
"scikit-learn==1.5.1",
"xgboost==2.1.1",
"pandas>=1.5.3",
"rdkit>=2024.3.3",
"networkx==3.3",
"seaborn==0.13.2",
"drfp==0.3.6",
]

[project.urls]
homepage = "https://github.com/TieuLongPhan/SynUtils"
source = "https://github.com/TieuLongPhan/SynUtils"
issues = "https://github.com/TieuLongPhan/SynUtils/issues"

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