cif2pdb FastAPI 服务 / cif2pdb FastAPI Service

使用 PyMOL (pymol-open-source) 将 mmCIF 转换为 PDB 的简易 API。
This project exposes a lightweight API using PyMOL (pymol-open-source) to convert mmCIF files into PDB format.

环境准备 / Environment Setup

本项目使用 uv 管理依赖。若尚未安装，请参照 uv 官方说明完成安装。
Dependencies are managed with uv. Install uv first following its official guide.

uv sync

上述指令会创建虚拟环境并安装 pyproject.toml 中列出的所有依赖。
The command above creates a virtual environment and pulls all dependencies declared in pyproject.toml.

开发与运行 / Development & Run

# 启动 FastAPI 服务（默认监听 8000 端口）
# Start the FastAPI service (default: port 8000)
uv run uvicorn app.main:app --reload

启动后可发送 POST 请求到 http://127.0.0.1:8000/convert：
After the server is up, send a POST request to http://127.0.0.1:8000/convert:

curl -X POST \
  -F "file=@example.cif" \
  http://127.0.0.1:8000/convert \
  -o output.pdb

若需确认服务状态，可访问 http://127.0.0.1:8000/health。
Check http://127.0.0.1:8000/health for a basic health probe.

Python 调用示例 / Python Usage Example

import requests

url = "http://127.0.0.1:8000/convert"
with open("input_model_0.cif", "rb") as handle:
    files = {"file": ("input_model_0.cif", handle, "application/mmcif")}
    response = requests.post(url, files=files, timeout=120)
    response.raise_for_status()

with open("output_model_0.pdb", "wb") as writer:
    writer.write(response.content)

将本地 input_model_0.cif 上传转换，并保存为 output_model_0.pdb。
The snippet uploads input_model_0.cif, receives the converted payload, and writes it to output_model_0.pdb.

测试 / Testing

uv run pytest

使用 uv run pytest 运行所有单元测试。
Execute uv run pytest to run the full test suite.