pyproject.toml

[tool.poetry]
name = "arctic3d"
license = "Apache-2.0"
version = "0.4.1"
description = "Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information"
authors = ["BonvinLab <bonvinlab.support@uu.nl>"]
readme = "README.md"
classifiers = [
  "Development Status :: 5 - Production/Stable",
  "License :: OSI Approved :: Apache Software License",
  "Programming Language :: Python :: 3.9",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Bio-Informatics",
  "Intended Audience :: Science/Research",
]

[tool.poetry.dependencies]
python = ">=3.9,<3.12"
bio = "1.6.2"
lxml = "5.2.2"
mdanalysis = "2.7.0"
requests = "2.32.3"
biopython = "1.84"
scipy = "1.13.1"
matplotlib = "3.9.1"
pdb-tools = "2.5.0"
pandas = "2.2.3"
openpyxl = "3.1.5"
plotly = "5.24.1"
pdbecif = "1.5"
jsonpickle = "3.3.0"
kaleido = "0.2.1"

[tool.poetry.scripts]
arctic3d = "arctic3d.cli:maincli"
arctic3d-resclust = "arctic3d.cli_resclust:maincli"
arctic3d-localise = "arctic3d.cli_localise:maincli"
arctic3d-restraints = "arctic3d.cli_restraints:maincli"

[tool.poetry.group.dev.dependencies]
pytest = "^8.1.0"
pytest-cov = "^5.0.0"
pytest-mock = "^3.14.0"
coverage = "^7.4.3"
hypothesis = "^6.100.0"
mypy = "^1.10.0"
types-requests = "^2.32.0"

[tool.black]
line-length = 79

[tool.pytest.ini_options]
pythonpath = "src"
markers = [
  "sanity: tests if the apis are working as expected",
  "integration: tests the integration of different components",
]

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