pyproject.toml

[tool.poetry]
name = "payn"
version = "1.0.0"
description = "Data augmentation for negative data of organic reactions for improved machine learning yield predicitons"
authors = ["Florian Boser <florian.boser@uni-muenster.de>", "Jan Christoph Spies <j_spie17@uni-muenster.de>"]
license = "MIT"
readme = "README.md"
packages = [{include = "payn"}]

[tool.poetry.dependencies]
python = ">=3.12,<3.13"
mlflow = "^2.17.0"
catboost = "^1.2.7"
numpy = "==1.26"
optuna = "^4.1.0"
plotly = "^5.24.1"
xlsxwriter = "^3.2.2"
seaborn = "^0.13.2"
umap-learn = "^0.5.6"
rdkit = "^2023.9.4"
torch = "^2.2.0"
openpyxl = "^3.1.5"

[tool.poetry.group.dev.dependencies]
pytest = "^8.3.3"
mkdocs = "^1.6.1"
mkdocstrings = {extras = ["python"], version = "^0.26.2"}
mkdocs-material = "^9.5.44"

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