pyproject.toml

[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "molgen"
version = "0.2.0"
description = "A lightweight toolkit for de novo molecular generation (SMILES/SELFIES; CharRNN, MolGPT, VAE)"
readme = "README.md"
requires-python = ">=3.9"
license = { text = "MIT" }
authors = [{ name = "Daoyuan Li" }]
keywords = [
    "molecular-generation",
    "smiles",
    "vae",
    "cheminformatics",
    "deep-learning",
    "drug-discovery",
]
classifiers = [
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
]
dependencies = [
    "torch>=2.0",
    "numpy>=1.21",
    "pandas>=1.5",
    "scikit-learn>=1.0",
    "rdkit>=2022.9",
    "tqdm>=4.60",
]

[project.optional-dependencies]
selfies = ["selfies>=2.1"]
dev = ["pytest>=7.0", "ruff>=0.4", "pre-commit>=3.5"]

[project.urls]
Homepage = "https://github.com/DaoyuanLi2816/molgen"
Repository = "https://github.com/DaoyuanLi2816/molgen"
Issues = "https://github.com/DaoyuanLi2816/molgen/issues"

[project.scripts]
molgen = "molgen.cli:main"

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

[tool.setuptools.package-data]
"molgen" = ["py.typed"]
"molgen.datasets" = ["*.smi"]

[tool.ruff]
line-length = 100
target-version = "py39"

[tool.ruff.lint]
select = ["E", "F", "I", "W"]

[tool.ruff.format]
quote-style = "double"

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-q"