[project]
name = "SIME"
version = "1.0.0"
description = "Structure-Informed Macrolide Expansion with MolE antimicrobial prediction"
readme = "README.md"
requires-python = ">=3.7"
license = {text = "MIT"}

dependencies = [
    "certifi>=2019.11.28",
    "Click>=8.0.0",
    "Flask>=1.1.1",
    "itsdangerous>=1.1.0",
    "Jinja2>=2.10.3",
    "MarkupSafe>=1.1.1",
    "MolVS>=0.1.1",
    "numpy>=1.20.0",
    "olefile>=0.46",
    "pandas>=1.3.0",
    "Pillow>=7.0.0",
    "pycairo>=1.19.0",
    "python-dateutil>=2.8.1",
    "pytz>=2019.3",
    "six>=1.14.0",
    "Werkzeug>=0.16.0",
]

[project.optional-dependencies]
mole = [
    "torch>=1.9.0",
    "torch-geometric>=2.0.0",
    "scipy>=1.7.0",
    "scikit-learn>=1.0.0",
    "xgboost>=1.5.0",
    "rdkit>=2022.03.1",
    "openpyxl>=3.0.0",
    "pyyaml>=5.4.0",
]

[build-system]
requires = ["setuptools>=45", "wheel"]
build-backend = "setuptools.build_meta"

[tool.uv]
dev-dependencies = []

[tool.uv.sources]