first add

pyproject.toml

@@ -0,0 +1,74 @@
+[build-system]
+requires = ["setuptools>=61.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "macrolactone-fragmenter"
+version = "1.2.0"
+description = "A tool for analyzing and fragmenting macrolactone (12-20 membered ring) side chains"
+readme = "README.md"
+requires-python = ">=3.8"
+license = {text = "MIT"}
+authors = [
+    {name = "Macro Split Team", email = "your.email@example.com"},
+]
+keywords = ["chemistry", "cheminformatics", "macrolactone", "rdkit", "fragmentation"]
+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",
+]
+
+dependencies = [
+    "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",
+]
+
+[project.optional-dependencies]
+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",
+]
+
+[project.urls]
+Homepage = "https://github.com/yourusername/macro_split"
+Documentation = "https://macro-split.readthedocs.io"
+Repository = "https://github.com/yourusername/macro_split"
+Issues = "https://github.com/yourusername/macro_split/issues"
+
+[project.scripts]
+macro-fragmenter = "src.macrolactone_fragmenter:main"
+
+[tool.setuptools]
+packages = ["src"]
+
+[tool.setuptools.package-data]
+src = ["*.py"]
+
+[tool.black]
+line-length = 100
+target-version = ['py38', 'py39', 'py310', 'py311']
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]
+python_files = "test_*.py"
+python_classes = "Test*"
+python_functions = "test_*"
+