pyproject.toml

[tool.poetry]
name = "arctic3d"
license = "Apache-2.0"
version = "0.4.1"
description = ""
authors = [
  "Computational Structural Biology Group at Utrecht University <haddocking@gmail.com>",
]
readme = "README.md"
classifiers = [
  # "Development Status :: 5 - Production/Stable",
  "License :: OSI Approved :: Apache Software License",
  "Programming Language :: Python :: 3.11",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Bio-Informatics",
]

[tool.poetry.dependencies]
python = ">=3.9,<3.12"
bio = "1.5.9"
defusedxml = "0.7.1"
lxml = "4.9.3"
mdanalysis = "2.6.1"
requests = "2.31.0"
biopython = "1.81"
scipy = "1.11.2"
matplotlib = "3.7.2"
pdb-tools = "2.5.0"
pandas = "2.0.3"
openpyxl = "3.1.2"
plotly = "5.16.1"
pdbecif = "1.5"
jsonpickle = "3.0.2"
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 = "^7.4.1"
pytest-cov = "^4.1.0"
coverage = "^7.3.0"
hypothesis = "^6.84.0"

[tool.black]
line-length = 79

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