[build-system]
requires = ["hatchling", "hatch-vcs"]
build-backend = "hatchling.build"
[project]
name = "chemmcp"
dynamic = ["version"]
description = "ChemMCP - 化学分子计算平台，基于模型上下文协议(MCP)的化学分子计算工具集合"
readme = "README.md"
license = {text = "MIT"}
requires-python = ">=3.11"
authors = [
{ name = "ChemMCP Contributors" },
]
keywords = [
"chemistry",
"molecular-computing",
"mcp",
"chemical-tools",
"rdkit",
"smiles"
]
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
"litellm>=1.65.8",
"mcp[cli]>=1.6.0",
"pubchempy>=1.0.4",
"rdchiral>=1.1.0",
"rdkit>=2024.9.6",
"requests>=2.32.3",
"selfies>=2.2.0",
"synspace>=1.0.0",
"tavily-python>=0.7.0",
]
[project.optional-dependencies]
# AI工具依赖 - 用于MoleculeCaptioner和MoleculeGenerator
ai = [
"transformers>=4.20.0",
"torch>=1.9.0",
]
# 完整安装 - 包含所有可选依赖
all = [
"transformers>=4.20.0",
"torch>=1.9.0",
]
# 开发依赖
dev = [
"pytest>=7.0.0",
"pytest-cov>=4.0.0",
"black>=23.0.0",
"isort>=5.12.0",
"flake8>=6.0.0",
]
[project.urls]
Homepage = "https://github.com/your-org/ChemMCP"
Repository = "https://github.com/your-org/ChemMCP.git"
Documentation = "https://chemmcp.readthedocs.io"
Issues = "https://github.com/your-org/ChemMCP/issues"
[project.scripts]
chemmcp = "chemmcp.__main__:main"
[tool.hatch.version]
source = "vcs"
[tool.hatch.build.hooks.vcs]
version-file = "src/chemmcp/_version.py"
[tool.hatch.build.targets.wheel]
packages = ["src/chemmcp"]
