Refactor into modular molecular workloads

pyproject.toml

@@ -0,0 +1,23 @@
+[build-system]
+requires = ["setuptools>=68"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "scimesh"
+version = "0.1.0"
+description = "Local scientific workloads for molecular similarity analysis"
+readme = "README.md"
+requires-python = ">=3.10"
+dependencies = ["rdkit>=2024.3"]
+
+[project.optional-dependencies]
+dev = ["pytest>=8"]
+
+[project.scripts]
+scimesh = "scimesh.cli:main"
+
+[tool.setuptools.packages.find]
+include = ["scimesh*"]
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]