pyproject.toml

[project]
name = "molexpress"
description = "Graph Neural Networks for molecules with Keras 3."
readme = "README.md"
license = { file = "LICENSE" }
dynamic = ["version"]
authors = [
    { name = "Alexander Kensert", email = "alexander.kensert@gmail.com" },
]
keywords = [
    "python",
    "keras-3",
    "machine-learning",
    "deep-learning",
    "graph-neural-networks",
    "graph-convolutional-networks",
    "graphs",
    "molecules",
    "chemistry",
    "cheminformatics",
    "bioinformatics",
]
classifiers = [
    "Programming Language :: Python :: 3",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: POSIX :: Linux",
]
requires-python = ">=3.9"
dependencies = ["rdkit>=2023.9.5", "keras>=3", "numpy"]

[project.optional-dependencies]
dev = ["ruff", "isort"]

[project.urls]
homepage = "https://github.com/compomics/molexpress"

[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[tool.setuptools.dynamic]
version = { attr = "molexpress.__version__" }

[tool.setuptools.packages.find]
include = ["molexpress*"]

[tool.isort]
profile = "black"

[tool.ruff]
line-length = 99
target-version = 'py39'

[tool.ruff.format]
docstring-code-format = true