first add

setup.py

@@ -0,0 +1,75 @@
+"""
+Setup script for macrolactone-fragmenter package.
+
+This package provides tools for analyzing and fragmenting macrolactone 
+(12-20 membered ring) side chains.
+
+Note: RDKit must be installed separately via conda:
+    conda install -c conda-forge rdkit
+
+For development installation:
+    pip install -e .
+    
+For regular installation:
+    pip install .
+"""
+
+from setuptools import setup, find_packages
+from pathlib import Path
+
+# Read the contents of README file
+this_directory = Path(__file__).parent
+long_description = (this_directory / "README.md").read_text(encoding="utf-8")
+
+setup(
+    name="macrolactone-fragmenter",
+    version="1.2.0",
+    author="Macro Split Team",
+    author_email="your.email@example.com",
+    description="A tool for analyzing and fragmenting macrolactone side chains",
+    long_description=long_description,
+    long_description_content_type="text/markdown",
+    url="https://github.com/yourusername/macro_split",
+    packages=find_packages(),
+    classifiers=[
+        "Development Status :: 4 - Beta",
+        "Intended Audience :: Science/Research",
+        "Topic :: Scientific/Engineering :: Chemistry",
+        "License :: OSI Approved :: MIT License",
+        "Programming Language :: Python :: 3",
+        "Programming Language :: Python :: 3.8",
+        "Programming Language :: Python :: 3.9",
+        "Programming Language :: Python :: 3.10",
+        "Programming Language :: Python :: 3.11",
+    ],
+    python_requires=">=3.8",
+    install_requires=[
+        "pandas>=1.3.0",
+        "numpy>=1.20.0",
+        "matplotlib>=3.3.0",
+        "seaborn>=0.11.0",
+        "dataclasses-json>=0.5.0",
+        "tqdm>=4.60.0",
+    ],
+    extras_require={
+        "dev": [
+            "jupyter>=1.0.0",
+            "pytest>=7.0.0",
+            "black>=22.0.0",
+            "flake8>=4.0.0",
+        ],
+        "docs": [
+            "mkdocs>=1.4.0",
+            "mkdocs-material>=9.0.0",
+            "mkdocstrings[python]>=0.20.0",
+        ],
+    },
+    entry_points={
+        "console_scripts": [
+            # Can add command-line tools here
+        ],
+    },
+    include_package_data=True,
+    zip_safe=False,
+)
+