envs/abmelt_md_simulation_env/pyproject.toml

[project]
name = "abmelt-infer-pipeline"
version = "0.1.0"
description = ""
authors = [
    {name = "Praful932",email = "[email protected]"}
]
requires-python = ">=3.11,<3.13"
dependencies = [
    "torch (>=2.8.0,<3.0.0)",
    "immunebuilder (>=1.2,<2.0)",
    "pyyaml (>=6.0.2,<7.0.0)",
    "gromacswrapper (>=0.9.2,<0.10.0)",
    "propka (>=3.5.1,<4.0.0)",
    "pandas (>=2.3.2,<3.0.0)",
    "joblib (>=1.5.2,<2.0.0)",
    "numpy (==1.26.0)",
    "mdanalysis (>=2.10.0,<3.0.0)",
    "scikit-learn (==1.2.0)",
    "freesasa (>=2.2.1,<3.0.0)",
    "mdtraj (>=1.11.0,<2.0.0)",
]


[build-system]
requires = ["poetry-core>=2.0.0,<3.0.0"]
build-backend = "poetry.core.masonry.api"

[tool.poetry]
package-mode = false