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pyproject.toml
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[tool.poetry]
name = "nmrcraft"
version = "0.0.1"
description = "Crafting Catalysts from NMR Features, Ligand by Ligand"
authors = ["Karolina Biniek, Magdalena Lederbauer, Samuel Stricker, Tiago Würthner <[email protected]>"]
repository = "https://github.com/mlederbauer/nmrcraft"
documentation = "https://mlederbauer.github.io/nmrcraft/"
readme = "README.md"
packages = [
{include = "nmrcraft"}
]
[tool.poetry.dependencies]
python = ">=3.11,<4.0"
rdkit = "^2023.9.5"
hydra-core = "^1.3.2"
matplotlib = "^3.8.3"
numpy = "^1.26.4"
scipy = "^1.12.0"
pandas = "^2.2.1"
scikit-learn = "^1.4.1.post1"
cycler = "^0.12.1"
pre-commit = "^3.5.0"
pytest = "^8.1.1"
datasets = "^2.18.0"
gradio = "^4.26.0"
ipykernel = "^6.29.4"
huggingface-hub = "^0.22.2"
mlflow = "^2.12.1"
argparse = "^1.4.0"
hyperopt = "^0.2.7"
plotly = "^5.22.0"
seaborn = "^0.13.2"
jupyter = "^1.0.0"
[tool.poetry.group.dev.dependencies]
black = "^24.4.2"
[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"
[tool.mypy]
files = ["nmrcraft"]
disallow_untyped_defs = "True"
disallow_any_unimported = "True"
no_implicit_optional = "True"
check_untyped_defs = "True"
warn_return_any = "True"
warn_unused_ignores = "True"
show_error_codes = "True"
[tool.pytest.ini_options]
testpaths = ["tests"]
[tool.ruff]
target-version = "py37"
line-length = 120
fix = true
select = [
# flake8-2020
"YTT",
# flake8-bandit
"S",
# flake8-bugbear
"B",
# flake8-builtins
"A",
# flake8-comprehensions
"C4",
# flake8-debugger
"T10",
# flake8-simplify
"SIM",
# isort
"I",
# mccabe
"C90",
# pycodestyle
"E", "W",
# pyflakes
"F",
# pygrep-hooks
"PGH",
# pyupgrade
"UP",
# ruff
"RUF",
# tryceratops
"TRY",
]
ignore = [
# LineTooLong
"E501",
# DoNotAssignLambda
"E731",
]
extend-exclude = [
"*/__init__.py"
]
[tool.ruff.format]
preview = true
[tool.ruff.per-file-ignores]
"tests/*" = ["S101"]