init

setup.py

@@ -0,0 +1,48 @@
+from setuptools import setup # auto find packages please import find_packages
+from pathlib import Path
+import yaml
+
+with open('meta.yaml', 'r') as file:
+    doc = yaml.load(file, Loader=yaml.FullLoader)
+    version = doc['package']['version']
+
+here = Path(__file__).parent.resolve()
+long_description = (here / "README.md").read_text(encoding="utf-8")
+
+setup(
+    name='vinautil',
+    version=version,
+    description=(
+    	'a tool for autodock vina'
+    	 ),
+    long_description=long_description,
+    long_description_content_type="text/markdown",
+    url='https://github.com/hotwa/vinautil.git',
+    author='lingyu zeng',
+    author_email='pylyzeng@gmail.com',
+    license='MIT License',
+    classifiers=[
+        'Operating System :: OS Independent',
+        'License :: OSI Approved :: MIT License',
+        'Programming Language :: Python :: 3',
+        "Programming Language :: Python :: 3 :: Only",
+    ],
+    keywords=["tools", "autodock vina"],
+    package_dir={"": "vinautil"},  # Optional
+    packages=['vinautil', 'vinautil.vutils', 'vinautil.pymolutils'],
+    python_requires='>=3.9',
+    install_requires=[],
+    dependency_links=[
+        "https://github.com/openbabel/openbabel"
+    ],
+    platforms=["linux-64"],
+    entry_points={
+        'console_scripts': [
+            'scardock = vinautil.scardock:SCARdock',  # Replace 'my_module' with the actual module that contains SCARdock function
+            'scardocktest = vinautil.scardock:SCARdocktest'
+        ],
+    },
+    package_data={
+        'vinautil': ['test/*'],
+    }
+)