mol_eval/pyproject.toml at main · fabiobove-dr/mol_eval · GitHub

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[project]
name = "mol_eval"
dynamic = ["version"]
authors = [
    { name = "Fabio Bove", email = "fabio.bove.dr@gmail.com" }
]
description = "A tool for the evaluation of molecules smiles"
readme = "README.md"
license = { file = "LICENSE" }
keywords = ["molecule_evaluation", "bioinformatics", "molecular_similarity"]

dependencies = [
    "numpy>=2.3.0",
    "pandas>=2.3.0",
    "tqdm>=4.66.4",
    "scipy>=1.15.1",
    "rdkit>=2024.9.4",
    "Levenshtein>=0.26.0",
    "pydantic>=2.11.4"
]

[project.optional-dependencies]
test = [
    "pytest>=7.3.2",
    "pytest-cov>=5.0.0",
    "pytest-mock>=3.14.0",
    "pytest-md>=0.2.0",
]
cuda = [
    "torch[cuda]==2.3.1",
]
cpu = [
    "torch==2.3.1",
]
pre-commit = [
    "pre-commit>=3.4.0",
    "black>=23.7.0",
    "isort>=5.12.0",
    "flake8>=6.1.0",
    "mypy>=1.5.0",
]

[project.urls]
Homepage = "https://github.com/fabiobove-dr/mol_eval"
Issues = "https://github.com/fabiobove-dr/mol_eval/issues"

[build-system]
requires = ["setuptools", "versioningit"]
build-backend = "setuptools.build_meta"

[tool.versioningit]
vcs = "git"
default-version = "0.1.0"

[tool.versioningit.write]
file = "src/mol_eval/version.py"

[project.scripts]
mol_eval = "mol_eval.eval:main"

[tool.coverage.run]
omit = ["*tests*", "logger.py", "eval.py", "commons.py", "*config.py", "!src/commons.py" ," app.py", "__init__.py"]
source = ["src", "test"]


[tool.setuptools.exclude-package-data]
"*" = ["*"]
"src" = []

[tool.versioningit.format]
distance = "{base_version}"
dirty = "{base_version}"
distance-dirty = "{base_version}"

[tool.black]
line-length = 88
target-version = ["py311"]
skip-string-normalization = true

[tool.flake8]
max-line-length = 120
ignore = ["E203", "W503"] # E203: Whitespace before ':', W503: Line break before binary operator
exclude = [".venv", "__init__.py"]