TieuLongPhan · TieuLongPhan · Oct 14, 2024 · Sep 26, 2024 · Oct 4, 2024 · Oct 4, 2024
diff --git a/.github/workflows/publish-package.yml b/.github/workflows/publish-package.yml
@@ -0,0 +1,49 @@
+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
diff --git a/.gitignore b/.gitignore
@@ -7,5 +7,6 @@ test.py
 rebalance_test.py
 split_comparison.py
 fp.py
-*.npz
-*.json
+
+*.json
+split_benchmark_process.py
diff --git a/Data/CP/cp_test.txt b/Data/CP/cp_test.txt
diff --git a/Data/CP/xgb.model b/Data/CP/xgb.model
diff --git a/Data/Split/split_benchmark.pdf b/Data/Split/split_benchmark.pdf
diff --git a/Data/Split/split_benchmark.png b/Data/Split/split_benchmark.png
diff --git a/Data/data_embedding.npz b/Data/data_embedding.npz
diff --git a/Docs/Analysis/__init__.py b/Docs/Analysis/__init__.py
diff --git a/Docs/Analysis/data_reduction.py b/Docs/Analysis/data_reduction.py
diff --git a/Docs/Analysis/partition_benchmark.py b/Docs/Analysis/partition_benchmark.py
diff --git a/Docs/Analysis/test_cp.py b/Docs/Analysis/test_cp.py
diff --git a/Test/Uncertainty/__init__.py b/Test/Uncertainty/__init__.py
diff --git a/Test/Uncertainty/test_conformal_predictor.py b/Test/Uncertainty/test_conformal_predictor.py
diff --git a/pyproject.toml b/pyproject.toml
@@ -0,0 +1,32 @@
+[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"
diff --git a/synutils/Analysis/__init__.py b/synutils/Analysis/__init__.py