updated DockerFile

Dockerfile

@@ -1,20 +1,37 @@
-FROM python:3.10.0-slim
+FROM python:3.10-slim
 
-WORKDIR /app
+# Avoid interactive prompts
+ENV DEBIAN_FRONTEND=noninteractive
 
+# System deps (important for RDKit / ML)
 RUN apt-get update && apt-get install -y \
-    build-essential \
-    curl \
     git \
+    git-lfs \
+    build-essential \
+    sqlite3 \
     && rm -rf /var/lib/apt/lists/*
 
-COPY requirements.txt ./
-COPY src/ ./src/
+# Install git-lfs
+RUN git lfs install
+
+# Set working directory
+WORKDIR /app
+
+# Copy dependency files first (better caching)
+COPY requirements.txt .
+
+RUN pip install --upgrade pip setuptools wheel \
+    && pip install -r requirements.txt
 
-RUN pip3 install -r requirements.txt
+# Copy the rest of the project
+COPY . .
 
-EXPOSE 8501
+# Editable install
+RUN pip install -e .
 
-HEALTHCHECK CMD curl --fail http://localhost:8501/_stcore/health
+# Default command (can override)
+# Expose Gradio port
+EXPOSE 7860
 
-ENTRYPOINT ["streamlit", "run", "src/streamlit_app.py", "--server.port=8501", "--server.address=0.0.0.0"]
+# Run Gradio app
+CMD ["python", "app.py"]

docker/Dockerfile

@@ -1,33 +0,0 @@
-FROM python:3.10-slim
-
-# Avoid interactive prompts
-ENV DEBIAN_FRONTEND=noninteractive
-
-# System deps (important for RDKit / ML)
-RUN apt-get update && apt-get install -y \
-    git \
-    git-lfs \
-    build-essential \
-    sqlite3 \
-    && rm -rf /var/lib/apt/lists/*
-
-# Install git-lfs
-RUN git lfs install
-
-# Set working directory
-WORKDIR /app
-
-# Copy dependency files first (better caching)
-COPY requirements.txt .
-
-RUN pip install --upgrade pip setuptools wheel \
-    && pip install -r requirements.txt
-
-# Copy the rest of the project
-COPY . .
-
-# Editable install
-RUN pip install -e .
-
-# Default command (can override)
-CMD ["bash"]