Polymer-Agent/pyproject.toml at main · BaratiLab/Polymer-Agent · GitHub

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[project]
name = "PolyAgent"
version = "0.1.0"
description = "Generative models for polymer structure optimisation,modification and property prediction"
readme = "README.md"
requires-python = ">=3.10"

dependencies = [
    "mcp[cli]>=1.21.0",
    "fastmcp>=2.12.4",
    # Core ML stack
    "torch>=2.8.0",
    "torchaudio>=2.8.0",
    "torchvision>=0.23.0",
    "torchmetrics>=1.8.2",
    "transformers==4.30.2",
    "tensorboard>=2.20.0",
    # Scientific Python
    "numpy>=1.17.2,<2.0",
    "pandas>=2.3.3",
    "scikit-learn>=1.7.2",
    "matplotlib>=3.10.7",
    # Chemistry / RDKit
    "rdkit-pypi>=2022.9.5",
    "rdkit>=2025.9.1",
    # General utilities
    "tqdm>=4.36.1",
    "absl-py>=1.4.0",
    "arrow>=1.2.3",
    "pydantic>=2.12.4",
    "pyyaml>=6.0.3",
    "sentencepiece>=0.2.1",
    # Notebooks / dev UX
    "ipykernel>=7.0.1",
    "jupyterlab>=4.4.9",
]


[project.optional-dependencies]
dev = [
    "pytest>=5.0.1",
]

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.hatch.build.targets.wheel]
packages = ["."]