pyproject.toml

[project]
name = "metis"
version = "1.0.0"
description = "A Grpahical User Interface to collect human feedback on molecular structures."
keywords = ["de-novo-design", "human-in-the-loop", "GUI"]
authors = [
  { name = "Janosch Menke", email = "janosch.menke.research@proton.me" },
  { name = "Yasmine Nahal" },
  { name = "Esben Jannik Bjerrum" },
]
requires-python = ">= 3.8, <3.11"
readme = "README.md"
license = { file = "LICENSE" }
dependencies = [
  "numpy >= 1.19.5",
  "pandas >= 1.3.0",
  "rdkit",
  "PySide2>5.15",
  "scikit-learn<=1.2.2,>1.0.0",
  "cairosvg",
  "pydantic",
  "pyyaml",
  "rdeditor==0.2.0.1",
]

[project.urls]
homepage = "https://github.com/JanoschMenke/metis"

[build-system]
requires = ["setuptools>=61.2", "wheel"]

[tool.setuptools.package-data]
metis = ["design/*"]

[tool.setuptools.packages.find]
exclude = ["results*", "data*", "initialModelGeneration*", "example_project*"]

[project.scripts]
metis = "metis.metis:launch"