pyproject.toml

[build-system]
requires = ["setuptools>=69.0.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "docktgrid"
version = "0.0.2"
description = "Create customized voxel representations of protein-ligand complexes using GPU."
readme = "README.rst"
authors = [{ name = "Matheus Müller Pereira da Silva", email = "matheusp@posgrad.lncc.br" }]
license = {text = "LGPL-3.0-only"}
classifiers = [
    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Environment :: GPU",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
]
keywords = ["voxel-grid", "deep-learning", "molecular-docking", "virtual-screening"]
dependencies = [
    "torch>=2.1.0,<3.0.0",
    "biopandas>=0.4.1, <1.0.0",
    "scipy>=1.11.3, <2.0.0",
    "numpy>=1.26.1, <2.0.0",
]
requires-python = ">=3.11"

[tool.setuptools]
packages = ["docktgrid"]

[project.optional-dependencies]
dev = ["black", "pytest"]

[project.urls]
Homepage = "https://github.com/gmmsb-lncc/docktgrid"