pyproject.toml

[project]
name = "MORGAN"
version = "0.1.0"
description = "Autoregressive Generation in Discrete Latent Spaces for Molecules"
readme = "README.md"
requires-python = "==3.10.*"
dependencies = [
    "ase>=3.23.0",
    "dgl>=2.4.0",
    "e3nn>=0.5.4",
    "einops>=0.8.0",
    "ipykernel>=6.29.5",
    "matplotlib>=3.10.0",
    "network>=0.1",
    "numpy>=1.26.3",
    "pyg-lib>=0.4.0",
    "torch-geometric>=2.6.1",
    "torch>=2.4.0",
    "torch-cluster>=1.6.3",
    "torch-scatter>=2.1.2",
    "torch-sparse>=0.6.18",
    "torch-spline-conv>=1.2.2",
    "torchinfo>=1.8.0",
    "torchvision>=0.19.0",
    "tornado>=6.4.2",
    "tqdm>=4.66.5",
    "wandb>=0.19.1",
    "rdkit==2024.9.6",
    "accelerate>=1.2.1",
    "scikit-learn>=1.6.0",
    "plotly<=5.24.1",
    "nbformat>=5.10.4",
    "seaborn>=0.13.2",
    "vector-quantize-pytorch>=1.21.2",
    "jupyter>=1.1.1",
    "pandas>=2.2.3",
    "transformers>=4.49.0",
    "ipympl>=0.9.7",
    "mplfonts>=0.0.10",
    "trl>=0.11.4",
    "fcd-torch>=1.0.7",
    "eden-kernel",
    "guacamol",
    "molsets",
]

[tool.uv]
find-links = [
    "https://data.pyg.org/whl/torch-2.4.0+cu124.html",
    "https://data.dgl.ai/wheels/torch-2.4/cu124/repo.html",
]
no-build-isolation-package = [
    'torch-sparse',
    'torch-cluster',
    'torch-scatter',
    'torch-spline-conv',
]

[tool.uv.sources]
torch = { index = "pytorch" }
torchvision = { index = "pytorch" }
eden-kernel = { git = "https://github.com/fabriziocosta/EDeN.git" }
guacamol = { git = "https://github.com/zzccppp/guacamol" }
molsets = { git = "https://github.com/zzccppp/moses" }

[[tool.uv.index]]
name = "pytorch"
url = "https://download.pytorch.org/whl/cu124"

[tool.pyright]
venvPath = "."
venv = ".venv"

reportPossiblyUnboundVariable = "none"
reportOptionalMemberAccess = "none"
reportAttributeAccessIssue = "none"
reportPrivateImportUsage = "none"
reportCallIssue = "none"
reportArgumentType = "none"
reportIndexIssue = "none"

[dependency-groups]
dev = [
    "py-spy>=0.4.0",
]