pyproject.toml

[project]
name = "moebius"
version = "0.5"
description = "Python package for optimizing peptide sequences using Bayesian optimization (BO)"
authors = [
    { name = "Jerome Eberhardt", email = "jerome.eberhardt@unibas.ch" },
    { name = "Aidan Lees", email = "aidan.lees@unibas.ch" },
    { name = "Markus Lill", email = "markus.lill@unibas.ch" },
    { name = "Torsten Schwede", email = "tosten.schwede@unibas.ch" },
]
readme = "README.md"
requires-python = "<3.12"
keywords = [
    "drug design",
    "peptide",
    "Bayesian optimization",
    "HELM"
]
license = { text = "Apache-2.0" }
classifiers = [
        'Environment :: Console',
        'Environment :: Other Environment',
        'Intended Audience :: Education',
        'Intended Audience :: Science/Research',
        'License :: OSI Approved :: Apache Software License',
        'Natural Language :: English',
        'Operating System :: MacOS :: MacOS X',
        'Operating System :: OS Independent',
        'Operating System :: POSIX :: Linux',
        'Programming Language :: Python :: 3.7',
        'Programming Language :: Python :: 3.8',
        'Programming Language :: Python :: 3.9',
        'Programming Language :: Python :: 3.10',
        'Topic :: Scientific/Engineering :: Bio-Informatics',
        'Topic :: Scientific/Engineering :: Chemistry',
        'Topic :: Software Development :: Libraries'
]
dependencies = [
    "botorch",
    "gpytorch",
    "matplotlib",
    "numpy",
    "numpydoc",
    "pandas",
    "rdkit",
    "scikit-learn",
    "scipy",
    "sphinx == 6.2.1",
    "sphinx_rtd_theme",
    "torch",
    "ray",
    "mhfp"
]

[project.urls] 
"Homepage" = "https://git.scicore.unibas.ch/schwede/mobius"
"Documentation" = "https://mobius.readthedocs.io/en/latest/"
"Source" = "https://git.scicore.unibas.ch/schwede/mobius"

[tool.setuptools]
py-modules = ['mobius']

[build-system]
requires = ["setuptools >= 40.6.0", "wheel"]
build-backend = "setuptools.build_meta"