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pyproject.toml
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55 lines (50 loc) · 1.01 KB
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[project]
name = "condition-learning"
version = "0.1.0"
description = "Creating embeddings for reaction conditions."
license = "Apache-2.0"
license-files = ["LICENSE"]
readme = "README.md"
authors = [
{name = "Matt Ball", email = "[email protected]"},
{name = "Felix Faber", email = "[email protected]"},
]
requires-python = ">=3.13"
dependencies = [
"cmcrameri>=1.9",
"datashader>=0.18.2",
"dotenv>=0.9.9",
"h5py",
"hydra-core",
"jsonargparse",
"lightning",
"mlflow",
"molplotly>=1.1.5",
"mordredcommunity",
"ord-schema",
"pandas",
"polars",
"pyarrow",
"pyfonts",
"pytorch-lightning",
"rdkit",
"schedulefree",
"seaborn",
"torch",
"tqdm",
"umap-learn",
]
[build-system]
requires = ["uv_build>=0.9.10,<0.10.0"]
build-backend = "uv_build"
[dependency-groups]
dev = [
"condition-learning",
"ipykernel>=7.1.0",
]
[tool.uv.workspace]
members = [
".",
]
[tool.uv.sources]
condition-learning = { workspace = true }