Chemdraw Server

ChemDraw Server

> English | [中文](#中文说明)

Overview

ChemDraw Server is a unified chemical informatics API service based on FastAPI and FastMCP. It provides endpoints for chemical name/SMILES conversion and molecule structure processing, suitable for integration into chemical drawing tools, automation pipelines, or as a backend for chemical informatics applications.

Features

• Convert chemical names to SMILES strings
• Convert SMILES strings to chemical names
• Convert SMILES to RDKit molecule objects
• MCP compatible API
• API Key (Bearer token) authentication
• Prometheus monitoring integration
• loguru ensemble with uvicorn

Requirements

• Python == 3.10

Installation

git clone https://github.com/tom832/chemdraw-server.git
cd chemdraw-server
uv sync

Usage

Start the server

uv run main_server.py

The API will be available at: http://localhost:1145/chemdraw/api/

The MCP will be available at: http://localhost:1145/chemdraw/mcp/

Need auth

"headers": {
  "Authorization": "Bearer "
}

API Endpoints

• POST /chemdraw/api/name_to_smiles

Convert chemical name to SMILES

• POST /chemdraw/api/smiles_to_name

Convert SMILES to chemical name

• POST /chemdraw/api/smiles_to_rdkit

Convert SMILES to RDKit molecule

• POST /chemdraw/api/mol_compare

Compare two molecule representations using ChemDraw LoadData (auto type detection), return equality (by InChI) and Tanimoto score

• GET /chemdraw/api/health

Health check

API Key

Set your API key in a .env file or via environment variable:

API_KEY=your_api_key_here
DOCS_ACCESS_TOKEN=

Configuration

See config.py for all configurable options.

Dependencies

• fastapi
• fastmcp
• loguru
• mcp[cli]
• prometheus-fastapi-instrumentator
• rdkit
• uvicorn-loguru-integration

License

MIT

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中文说明

> [English](#overview) | 中文

项目简介

ChemDraw Server 是一个基于 FastAPI 和 FastMCP 的统一化学信息学 API 服务，提供化学名称/SMILES 互转、分子结构处理等接口，适用于集成到化学绘图工具、自动化流程或作为化学信息学应用的后端。

功能特性

• 化学名称转 SMILES
• SMILES 转化学名称
• SMILES 转 RDKit 分子对象
• 兼容 MCP 协议的 API
• API Key (Bearer token) 认证
• 集成 Prometheus 监控
• loguru集成进uvicorn日志

环境要求

• Python == 3.10

安装方法

git clone https://github.com/tom832/chemdraw-server.git
cd chemdraw-server
uv sync

启动服务

uv run main_server.py

API 默认地址为：http://localhost:1145/chemdraw/api/

MCP 地址为：http://localhost:1145/chemdraw/mcp/

需要认证

"headers": {
  "Authorization": "Bearer "
}

主要接口

• POST /chemdraw/api/name_to_smiles

化学名称转 SMILES

• POST /chemdraw/api/smiles_to_name

SMILES 转化学名称

• POST /chemdraw/api/smiles_to_rdkit

SMILES 转 RDKit 分子对象

• POST /chemdraw/api/mol_compare

使用 ChemDraw LoadData（不指定类型自动解析）对比两个分子表示，基于 InChI 判等并返回 Tanimoto 分数

• GET /chemdraw/api/health

健康检查

API Key 配置

在 .env 文件或环境变量中设置：

API_KEY=your_api_key_here
DOCS_ACCESS_TOKEN=

配置项

详见 config.py 文件。

依赖列表

• fastapi
• fastmcp
• loguru
• mcp[cli]
• prometheus-fastapi-instrumentator
• rdkit
• uvicorn-loguru-integration

许可证

MIT

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如需进一步完善或定制内容，请告知！

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⚠️ Copyright & Disclaimer | 版权与免责声明

English:

ChemDraw, ChemScript and related software are copyrighted by their respective companies. Please ensure you have purchased and are legally using genuine software. This project is for learning and academic reference only, and must not be used for any commercial purpose.

中文：

ChemDraw、ChemScript 等相关软件的版权归其所属公司所有。请确保您已购买并合法使用正版软件。本项目仅供学习与学术参考，不得用于任何商业用途。

Source & license

This open-source MCP server is cataloged on AgentStack and links to its original source — we do not rehost the code.

• Author: tom832
• Source: tom832/chemdraw-server
• License: MIT

Install and usage instructions live in the source repository linked above.