pyproject.toml

[project]
name = "compassdock"
version = "0.1.4"
description = "A comprehensive accurate assessment approach for deep learning based molecular docking"
readme = "README.md"
requires-python = ">=3.11,<3.12"
license = { file = "LICENSE" }

authors = [
  { name = "Ahmet Sarigun", email = "Ahmet.Sariguen@mdc-berlin.de" }
]

maintainers = [
  { name = "Ahmet Sarigun", email = "Ahmet.Sariguen@mdc-berlin.de" }
]

classifiers = [
  "Development Status :: 3 - Alpha",
  "Topic :: Scientific/Engineering :: Bio-Informatics",
  "Programming Language :: Python :: 3.11",
]

dependencies = [
  "torch==2.3.0",
  "torchvision==0.18.0",
  "torchaudio==2.3.0",
  "PyYAML",
  "scipy",
  "networkx[default]",
  "biopython",
  "rdkit-pypi",
  "e3nn",
  "spyrmsd",
  "pandas==2.0.0",
  "biopandas",
  "prody==2.4.1",
  "torch_geometric==2.5.3",
  "rdkit==2023.9.6",
  "py3dmol==2.1.0",
  "prolif==2.0.3",
  "pybel==0.15.5",
  "seaborn",
  "omegaconf",
  "ml_collections",
  "dm-tree",
  "modelcif==1.0",
  "einops==0.8.0"
]

[tool.setuptools.packages.find]
where = ["."]
include = ["compassdock*"]