Update Dockerfile

Dockerfile

@@ -1,86 +1,93 @@
 # 1. Base Image
 FROM python:3.9-slim
 
-# 2. System dependencies for Java (STOUT) and RDKit
-RUN apt-get update && apt-get install -y \
-    openjdk-17-jdk-headless \
+# 2. System dependencies (Updated package names for better compatibility)
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    openjdk-17-jre-headless \
     libxrender1 \
     libxext6 \
+    gcc \
+    python3-dev \
     && rm -rf /var/lib/apt/lists/*
 
-# 3. Environment variables
+# 3. Environment variables (Java path usually ends in /jre on slim images)
 ENV JAVA_HOME=/usr/lib/jvm/java-17-openjdk-amd64 \
     PATH=$JAVA_HOME/bin:$PATH \
     TF_ENABLE_ONEDNN_OPTS=1 \
-    HOME=/home/user \
-    PATH=/home/user/.local/bin:$PATH
+    HOME=/home/user
 
 # 4. Hugging Face User Setup (UID 1000)
 RUN useradd -m -u 1000 user
 USER user
 WORKDIR /home/user/app
+ENV PATH=/home/user/.local/bin:$PATH
 
-# 5. Install Python Stack
-RUN pip install --no-cache-dir \
+# 5. Install Python Stack (Explicitly install wheel first)
+RUN pip install --no-cache-dir wheel && \
+    pip install --no-cache-dir \
     fastapi uvicorn gunicorn STOUT-pypi rdkit-pypi "numpy<2.0"
 
-# 6. Create app.py using 'cat'
+# 6. Create app.py
 RUN cat <<EOF > app.py
 from fastapi import FastAPI, HTTPException, Body
 from STOUT import translate_forward, translate_reverse
 from rdkit import Chem
 from typing import List
+import os
 
 app = FastAPI(title="STOUT V2 API")
 
 def clean_smi(s):
-    m = Chem.MolFromSmiles(s)
-    if not m: raise ValueError("Invalid")
-    return Chem.MolToSmiles(m, isomericSmiles=True)
+    try:
+        m = Chem.MolFromSmiles(s)
+        if not m: return None
+        return Chem.MolToSmiles(m, isomericSmiles=True)
+    except: return None
 
 @app.get("/")
 def root():
     return {
         "message": "STOUT V2 API - SMILES to IUPAC Translator",
         "endpoints": {
-            "/smiles_to_iupac": "GET/POST - Convert SMILES to IUPAC name",
-            "/iupac_to_smiles": "GET/POST - Convert IUPAC name to SMILES",
-            "/batch/smiles_to_iupac": "POST - Convert multiple SMILES to IUPAC names",
-            "/batch/iupac_to_smiles": "POST - Convert multiple IUPAC names to SMILES",
-            "/health": "GET - Health check"
+            "/smiles_to_iupac": "GET/POST",
+            "/iupac_to_smiles": "GET/POST",
+            "/batch/smiles_to_iupac": "POST",
+            "/health": "GET"
         }
     }
 
 @app.api_route("/smiles_to_iupac", methods=["GET", "POST"])
 def s2i(smiles: str):
-    try:
-        return {"smiles": smiles, "iupac": translate_forward(clean_smi(smiles))}
-    except: raise HTTPException(400, "Invalid SMILES")
+    s = clean_smi(smiles)
+    if not s: raise HTTPException(400, "Invalid SMILES")
+    return {"smiles": smiles, "iupac": translate_forward(s)}
 
 @app.api_route("/iupac_to_smiles", methods=["GET", "POST"])
 def i2s(iupac: str):
-    try:
-        return {"iupac": iupac, "smiles": translate_reverse(iupac)}
+    try: return {"iupac": iupac, "smiles": translate_reverse(iupac)}
     except: raise HTTPException(400, "Invalid IUPAC")
 
 @app.post("/batch/smiles_to_iupac")
 def batch_s2i(smiles_list: List[str] = Body(...)):
-    return [{"smiles": s, "iupac": translate_forward(clean_smi(s))} for s in smiles_list if Chem.MolFromSmiles(s)]
-
-@app.post("/batch/iupac_to_smiles")
-def batch_i2s(iupac_list: List[str] = Body(...)):
-    return [{"iupac": i, "smiles": translate_reverse(i)} for i in iupac_list]
+    results = []
+    for s in smiles_list:
+        clean = clean_smi(s)
+        if clean:
+            results.append({"smiles": s, "iupac": translate_forward(clean)})
+        else:
+            results.append({"smiles": s, "iupac": "Invalid SMILES"})
+    return results
 
 @app.get("/health")
 def health(): return {"status": "healthy"}
-
 EOF
 
-# 7. Expose Port and Start Gunicorn with 4 Workers
+# 7. Expose Port and Start Gunicorn
 EXPOSE 7860
 
+# We use 4 workers to match your C3 8vCPU/32GB RAM instance
 CMD ["gunicorn", "app:app", \
      "--workers", "4", \
      "--worker-class", "uvicorn.workers.UvicornWorker", \
      "--bind", "0.0.0.0:7860", \
-     "--timeout", "200"]
+     "--timeout", "300"]