Deploy ALFABET to HF Spaces

Dockerfile

@@ -1,19 +1,21 @@
-FROM continuumio/miniconda3
+FROM python:3.9-slim
 
-# Install dependencies as root first
-COPY etc/environment.yml /tmp/environment.yml
-RUN conda env update -f /tmp/environment.yml && \
-    conda clean --all --yes && \
-    rm /tmp/environment.yml
+# Install system dependencies needed by RDKit
+RUN apt-get update && apt-get install -y \
+    libxrender1 \
+    libxext6 \
+    && rm -rf /var/lib/apt/lists/*
 
-# Now create and switch to non-root user (HF Spaces requirement)
 RUN useradd -m -u 1000 user
 USER user
 ENV HOME=/home/user \
-    PATH=/home/user/.local/bin:/opt/conda/bin:$PATH \
+    PATH=/home/user/.local/bin:$PATH \
     PORT=7860
 
 WORKDIR $HOME/app
+COPY --chown=user requirements.txt .
+RUN pip install --no-cache-dir -r requirements.txt
+
 COPY --chown=user bde_prediction .
 
 ENV PYTHONPATH "${PYTHONPATH}:$HOME/app"

requirements.txt

@@ -0,0 +1,12 @@
+flask
+gunicorn
+pandas
+rdkit
+scikit-learn==0.24.2
+numpy
+wtforms
+httpx
+joblib
+pytest
+tensorflow==2.9.1
+alfabet==0.2.2