pyproject.toml

[build-system]
requires = ["setuptools>=68"]
build-backend = "setuptools.build_meta"

[project]
name = "foldsteer"
version = "0.1.0"
description = "Inference-time chemical steering for AF3-style structure prediction models"
readme = "README.md"
requires-python = ">=3.10"
license = { text = "Apache-2.0" }
keywords = ["structure-prediction", "diffusion", "cheminformatics", "alphafold3"]
classifiers = [
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Apache Software License",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Programming Language :: Python :: 3",
]
dependencies = [
    "torch>=2.0",
    "numpy>=1.24",
    "rdkit>=2023.3",
]

# The host models are deliberately NOT dependencies. foldsteer imports nothing
# from OpenFold3 at module scope; the adapter imports it lazily inside the
# patch function. This keeps the package installable and testable in an
# environment that has no folding model at all.
[project.optional-dependencies]
openfold3 = ["openfold3>=0.4"]
test = ["pytest>=7"]

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