--- a
+++ b/setup.py
@@ -0,0 +1,57 @@
+import setuptools
+
+
+with open("README.md", "r") as fin:
+    long_description = fin.read()
+
+
+if __name__ == "__main__":
+    setuptools.setup(
+        name="torchdrug",
+        description="A powerful and flexible machine learning platform for drug discovery",
+        long_description=long_description,
+        long_description_content_type="text/markdown",
+        url="https://torchdrug.ai/",
+        author="TorchDrug Team",
+        version="0.2.1",
+        license="Apache-2.0",
+        keywords=["deep-learning", "pytorch", "drug-discovery"],
+        packages=setuptools.find_packages(),
+        package_data={
+            "torchdrug": [
+                "layers/functional/extension/*.h",
+                "layers/functional/extension/*.cuh",
+                "layers/functional/extension/*.cpp",
+                "layers/functional/extension/*.cu",
+                "utils/extension/*.cpp",
+                "utils/template/*.html",
+            ]
+        },
+        test_suite="nose.collector",
+        install_requires=[
+            "torch>=1.8.0",
+            "torch-scatter>=2.0.8",
+            "torch-cluster>=1.5.9",
+            "decorator",
+            "numpy>=1.11",
+            "rdkit-pypi>=2020.9",
+            "matplotlib",
+            "tqdm",
+            "networkx",
+            "ninja",
+            "jinja2",
+            "lmdb",
+            "fair-esm",
+        ],
+        python_requires=">=3.7,<3.11",
+        classifiers=[
+            "Development Status :: 4 - Beta",
+            'Intended Audience :: Developers',
+            'Intended Audience :: Science/Research',
+            "License :: OSI Approved :: Apache Software License",
+            'Topic :: Scientific/Engineering :: Mathematics',
+            'Topic :: Scientific/Engineering :: Artificial Intelligence',
+            'Topic :: Software Development :: Libraries',
+            "Programming Language :: Python :: 3",
+        ],
+    )
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