pyproject.toml

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

[project]
name = "acegen"
version = "1.1"
authors = [
  { name="Albert Bou", email="albertbou92@gmail.com"},
]
description = "A torchrl RL framework for de novo drug design"
readme = "README.md"
requires-python = ">=3.10"
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Developers",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
]
# Versions are pinned for reproducibility. This package is not published to PyPI.
# If using a different CUDA version, update the [[tool.uv.index]] url below
# and the corresponding index-url in requirements.txt.
dependencies = [
    "flake8",
    "pytest",
    "pytest-cov",
    "hydra-core",
    "tqdm",
    "wandb",
    "rdkit>=2023.3.3",
    "torch==2.11.0",
    "torchvision",
    "torchrl==0.11.1",
    "tensordict==0.11.0",
    "MolScore",
    "promptsmiles"
]

[project.urls]
Homepage = "https://github.com/Acellera/acegen-open"
Issues = "https://github.com/Acellera/acegen-open/issues"

# uv index configuration for PyTorch CUDA wheels.
# Replace cu128 with your CUDA version if needed (e.g. cu124, cu121).
[[tool.uv.index]]
name = "pytorch-cu128"
url = "https://download.pytorch.org/whl/cu128"
explicit = true

[tool.uv.sources]
torch = [{ index = "pytorch-cu128" }]
torchvision = [{ index = "pytorch-cu128" }]

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
# Discovers all packages in the repo root (acegen, acegen.*, etc.)

[tool.setuptools.package-data]
acegen = ["priors/**/*"]