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pyproject.toml
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[tool.poetry]
name = "reaction_utils"
version = "1.7.0"
description = "Utilities for working with reactions, reaction templates and template extraction"
authors = ["Genheden, Samuel <[email protected]>", "Kannas, Christos <[email protected]>"]
license = "Apache-2.0"
readme = "README.md"
homepage = "https://github.com/MolecularAI/reaction_utils/"
repository = "https://github.com/MolecularAI/reaction_utils/"
documentation = "https://molecularai.github.io/reaction_utils/"
packages = [
{ include = "rxnutils" }
]
[tool.poetry.dependencies]
python = ">=3.9,<3.11"
urllib3 = "<2.0"
pandas = "^1.0.0"
xxhash = "^2.0.0"
rdchiral = "^1.1.0"
PyYAML = "^6.0.1"
swifter = "^1.0.9"
metaflow = "^2.6.3"
py7zr = "^0.18.7"
Deprecated = "^1.2.13"
wrapt-timeout-decorator = "^1.3.12"
numpy = "^1.0.0"
rdkit = "^2023.9.1"
cgrtools = "^4.1.35"
scipy = "^1.11.4"
pydantic = "^2.8.2"
apted = "^1.0.3"
[tool.poetry.dev-dependencies]
pytest = "^6.2.2"
pytest-datadir = "^1.3.1"
pytest-mock = "^3.7.0"
pytest-mccabe = "^2.0"
pytest-black = "^0.3.12"
pytest-cov = "^3.0.0"
black = "^22.0.0"
mypy = "^0.800"
pre-commit = "^2.10.1"
ipython = "^7.21.0"
pylint = "^2.14.1"
invoke = "^1.7.1"
Sphinx = "^7.3.7"
[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"
[tool.pylint.'MESSAGES CONTROL']
max-line-length = 120
max-args = 6
max-attributes = 15
max-public-methods = 25
min-public-methods = 0
disable = "W1203, W0707, W1514, W0602, typecheck"