vimms/pyproject.toml at master · glasgowcompbio/vimms · GitHub

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[tool.poetry]
name = "vimms"
version = "2.1.6"
description = "A framework to develop, test and optimise fragmentation strategies in LC-MS metabolomics."
authors = ["Joe Wandy <joe.wandy@glasgow.ac.uk>", "Vinny Davies", "Ross McBride", "Justin J.J. van der Hooft", "Stefan Weidt", "Ronan Daly", "Simon Rogers"]
license = "MIT"
readme = "README.md"
homepage = "https://github.com/glasgowcompbio/vimms"
keywords = ["LC-MS", "metabolomics", "simulator", "mass spectrometry"]
classifiers = [
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent"
]

[tool.poetry.dependencies]
python = ">=3.11,<3.13"
numpy = "^2.2.6"
pandas = "^2.2.3"
scipy = "^1.15.3"
matplotlib = "^3.10.3"
seaborn = "^0.13.2"
plotly = "^6.1.2"
scikit-learn = "^1.6.1"
tqdm = "^4.67.1"
joblib = "^1.5.1"
ipyparallel = "^9.0.1"
requests = "^2.32.3"
loguru = "^0.7.3"
networkx = "^3.5"
jsonpickle = "^4.1.1"
statsmodels = "^0.14.4"
tabulate = "^0.9.0"
intervaltree = "^3.1.0"
events = "^0.5"
pymzml = "^2.5.11"
psims = "^1.3.5"
mass-spec-utils = "^0.0.12"
pysmiles = "^2.0.0"
numba = "^0.61.2"
numba-stats = "^1.10.1"
optuna = "^4.3.0"

[tool.poetry.group.dev.dependencies]
jupyterlab = "^4.4.3"
ipywidgets = "^8.1.7"
flake8 = "^7.2.0"
autopep8 = "^2.3.2"
pytest = "^8.4.0"
pytest-cov = "^6.1.1"
mkdocs = "^1.6.1"
mkdocstrings = "^0.29.1"
black = "^25.1.0"
pre-commit = "^3.7.0"
mkdocstrings-python = "^1.16.12"
mkdocs-material = "^9.5.48"

[tool.setuptools_scm]

[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"

[tool.black]
line-length = 99