pyproject.toml

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[project]
name="useful_rdkit_utils"
dynamic=["version"]
authors = [
  { name="Pat Walters", email="wpwalters@gmail.com" },
]
description = "A collection of useful RDKit functions"
readme = "README.md"
requires-python = ">=3.11"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
dependencies = [
     'numpy<2.0',	
     'rdkit',
     'pandas',
     'pystow',
     'pyarrow',
     'seaborn',
     'scipy',
     'tqdm',
     'scikit-learn',
     'dataclasses',
     'py3dmol',
     'click'
]

[tool.hatch.version]
path = "useful_rdkit_utils/__init__.py"

[project.optional-dependencies]
tests = ['pytest']
viz = ['py3DMol', 'seaborn']
cli = ['click']

[project.urls]
"Homepage" = "https://github.com/PatWalters/useful_rdkit_utils"
"Bug Tracker" = "https://github.com/PatWalters/useful_rdkit_utils/issues"