pyproject.toml

[tool.poetry]
name = "chemformer"
version = "2.1.0"
description = "Smiles-based synthesis prediction."
authors = ["Irwin, Ross <ross.irwin1@astrazeneca.com>"]
maintainers = [
    "Westerlund, Annie <annie.westerlund@astrazeneca.com>",
    "Saigiridharan, Lakshidaa <lakshidaa.saigiridharan@astrazeneca.com>",
    "Peter Hartog <peter.hartog@astrazeneca.com>",
    "Genheden, Samuel <samuel.genheden@astrazeneca.com>",
]
license = "Apache 2.0"

packages = [{ include = "molbart" }]

[tool.poetry.dependencies]
python = "3.7.11"
rdkit = "2022.9.3"
torch = "1.8.1"
pytorch-lightning = "1.2.3"
pysmilesutils = { git = "https://github.com/MolecularAI/pysmilesutils.git" }
hydra-core = "^1.3.2"
hydra-colorlog = "^1.2.0"
hydra-optuna-sweeper = "^1.2.0"
fastapi = "0.98.0"
pandas = "1.3.5"


[tool.poetry.dev-dependencies]
pre-commit = "*"
pytest = "*"
pytest-cov = "*"
black = "*"
isort = "*"
flake8 = "*"
mypy = "*"

[tool.poetry.group.extras.dependencies]
wandb = "^0.16.5"
textbrewer = "^0.2.1.post1"
eco2ai = "^0.3.9"


[tool.poetry.group.dev.dependencies]
pytest-mock = "3.10.0"
pytest-datadir = "1.4.1"

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

[tool.black]
line-length = 120