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+FROM python:3.10-slim
+
+ENV DEBIAN_FRONTEND=noninteractive \
+    PYTHONDONTWRITEBYTECODE=1 \
+    PYTHONUNBUFFERED=1 \
+    PIP_NO_CACHE_DIR=1 \
+    PYSTOW_HOME=/app/cache/pystow \
+    PYTHONIOENCODING=UTF-8 \
+    PORT=7860
+
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    curl ca-certificates \
+    libstdc++6 libgomp1 \
+    libxrender1 libxext6 \
+    tini \
+ && rm -rf /var/lib/apt/lists/*
+
+WORKDIR /app
+RUN useradd -m -u 1000 user
+
+COPY requirements.txt /app/requirements.txt
+RUN pip install --upgrade pip && \
+    pip install -r requirements.txt
+
+# 创建缓存目录并赋予权限
+RUN mkdir -p /app/cache/pystow && chown -R user:user /app/cache
+
+COPY --chown=user:user . /app
+
+# 切换到非root用户执行后续操作
+USER user
+
+# 预下载STOUT模型权重，避免API首次请求超时
+RUN python -c "from STOUT import translate_forward; print('Pre-loading model...'); translate_forward('C'); print('Complete.')"
+
+EXPOSE $PORT
+ENTRYPOINT ["/usr/bin/tini", "--"]
+CMD ["sh", "-c", "uvicorn app:app --host 0.0.0.0 --port ${PORT:-7860}"]

app.py

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+# -*- coding: utf-8 -*-
+import os
+import gradio as gr
+from fastapi import FastAPI
+from fastapi.middleware.cors import CORSMiddleware
+from pydantic import BaseModel
+from typing import List
+
+from rdkit import Chem
+from rdkit.Chem import MolToSmiles
+from STOUT import translate_forward
+
+app = FastAPI(title="SMILES → IUPAC (STOUT-V2)")
+
+app.add_middleware(
+    CORSMiddleware,
+    allow_origins=["*"],
+    allow_methods=["*"],
+    allow_headers=["*"],
+)
+
+def canonicalize_smiles(s: str) -> str:
+    mol = Chem.MolFromSmiles(s)
+    if mol is None:
+        raise ValueError(f"非法SMILES，RDKit无法解析：{s!r}")
+    return MolToSmiles(mol, canonical=True)
+
+class SMILESItem(BaseModel):
+    smiles: str
+    canonicalize: bool = True
+
+class BatchRequest(BaseModel):
+    inputs: List[SMILESItem]
+
+@app.get("/healthz")
+def healthz():
+    return {"ok": True}
+
+@app.post("/api/smiles2iupac")
+def api_smiles2iupac(req: SMILESItem):
+    try:
+        s = (req.smiles or "").strip()
+        if not s:
+            return {"success": False, "error": "输入为空"}
+
+        s_norm = canonicalize_smiles(s) if req.canonicalize else s
+        name = translate_forward(s_norm)
+
+        return {
+            "success": True,
+            "input": s,
+            "smiles_processed": s_norm,
+            "iupac": name,
+        }
+    except Exception as e:
+        return {"success": False, "error": str(e)}
+
+@app.post("/api/smiles2iupac/batch")
+def api_smiles2iupac_batch(req: BatchRequest):
+    out = []
+    for item in req.inputs:
+        try:
+            s = (item.smiles or "").strip()
+            if not s:
+                out.append({"success": False, "error": "输入为空"})
+                continue
+
+            s_norm = canonicalize_smiles(s) if item.canonicalize else s
+            name = translate_forward(s_norm)
+            out.append({
+                "success": True,
+                "input": s,
+                "smiles_processed": s_norm,
+                "iupac": name,
+            })
+        except Exception as e:
+            out.append({"success": False, "input": item.smiles, "error": str(e)})
+    return out
+
+def gradio_fn(s: str, canonicalize: bool):
+    if not (s or "").strip():
+        return "", "输入为空"
+    try:
+        s_norm = canonicalize_smiles(s) if canonicalize else s
+        name = translate_forward(s_norm)
+        return name, f"输入SMILES: {s}\n规范化SMILES: {s_norm}"
+    except Exception as e:
+        return "", f"Error: {e}"
+
+demo = gr.Interface(
+    fn=gradio_fn,
+    inputs=[
+        gr.Textbox(label="输入SMILES", placeholder="支持任意合法SMILES写法"),
+        gr.Checkbox(label="自动RDKit规范化", value=True),
+    ],
+    outputs=[
+        gr.Textbox(label="IUPAC名称", interactive=True),
+        gr.Textbox(label="调试信息"),
+    ],
+    title="SMILES → IUPAC (STOUT-V2)",
+    description="Model: Kohulan/STOUT-V2 | 基于TensorFlow的翻译模型",
+)
+
+app = gr.mount_gradio_app(app, demo, path="/")

requirements.txt

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+fastapi
+uvicorn
+gradio>=4.0
+pydantic
+rdkit-pypi
+STOUT-pypi
+tensorflow-cpu