pyproject.toml

[project]
name = "marimo-rdkit-molab-demo"
version = "0.1.0"
requires-python = ">=3.11,<3.13"
dependencies = [
  "marimo",
  "rdkit>=2024.9.6"
]

[tool.pixi.workspace]
channels = ["conda-forge"]
platforms = ["linux-64"]

[tool.pixi.tasks]
edit = "marimo edit notebooks/demo_drug_discovery.py"
run = "marimo run notebooks/demo_drug_discovery.py --host 0.0.0.0 --port 7860"
smoke = "python -c 'import marimo; from rdkit import Chem; assert Chem.MolFromSmiles(\"CCO\") is not None'"

[tool.pixi.dependencies]
python = ">=3.12.0,<3.13"
jupyterlab = ">=4.5.8,<5"
notebook = ">=7.5.7,<8"
jupyterhub = ">=5.4.6,<6"
ipykernel = ">=7.2.0,<8"
marimo = ">=0.23.16,<0.24"
jupyter-server-proxy = ">=4.5.0,<5"
jupyter = ">=1.1.1,<2"
pip = ">=26.1.2,<27"
pre-commit = ">=4.6.0,<5"
huggingface_hub = ">=1.26.0,<2"
duckdb = ">=1.5.5,<2"
sqlglot = ">=30.15.0,<31"
polars = ">=1.43.2,<2"
pyarrow = ">=25.0.0,<26"