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pyproject.toml
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pyproject.toml
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[tool.poetry]
name = "scikit-fingerprints"
version = "0.0.0" # version is read with poetry-version-plugin on GitHub release from Git tag
description = "Library for effective molecular fingerprints calculation"
authors = ["Scikit-Fingerprints Development Team <[email protected]>"]
repository = "https://github.com/scikit-fingerprints/scikit-fingerprints"
documentation = "https://scikit-fingerprints.github.io/scikit-fingerprints/"
keywords = ["molecular fingerprints", "molecular descriptors", "cheminformatics"]
license = "MIT"
packages = [
{ include = "skfp" }
]
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Information Technology",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering :: Artificial Intelligence",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Medical Science Apps.",
"Topic :: Software Development :: Libraries :: Python Modules",
"Typing :: Typed",
]
readme = "README.md"
[tool.poetry.urls]
"Bug Tracker" = "https://github.com/scikit-fingerprints/scikit-fingerprints/issues"
[tool.poetry.dependencies]
python = "^3.9"
datasketch = "*"
descriptastorus = "*"
e3fp = "*"
huggingface_hub = "*"
joblib = "*"
mordredcommunity = "*"
numba = ">=0.48.0"
numpy = "^1.20.0"
pandas = "*"
rdkit = "<=2024.3.3"
scikit-learn = "*"
scipy = "*"
tqdm = "*"
[tool.poetry.group.dev]
optional = true
[tool.poetry.group.dev.dependencies]
black = "*"
coverage = "*"
flake8 = "*"
isort = "*"
mypy = "*"
pre-commit = "*"
pytest = "*"
pytest-cov = "*"
setuptools = "*" # to avoid PyCharm errors
xenon = "*"
[tool.poetry.group.test]
optional = true
[tool.poetry.group.test.dependencies]
black = "*"
isort = "*"
mypy = "*"
pre-commit = "*"
pytest = "*"
xenon = "*"
[tool.poetry.group.doc]
optional = true
[tool.poetry.group.doc.dependencies]
pydata-sphinx-theme = "*"
sphinx = "*"
sphinx-copybutton = "*"
[tool.poetry.group.eval]
optional = true
[tool.poetry.group.eval.dependencies]
lightgbm = "*"
matplotlib = "*"
ogb = "*"
[tool.poetry-version-plugin]
source = "git-tag"
[tool.pytest.ini_options]
python_files = "*.py"
[tool.black]
line-length = 88
[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"