| |
| FROM python:3.11-slim-bookworm |
|
|
| LABEL org.opencontainers.image.title="DrugOps" |
| LABEL org.opencontainers.image.description="Modular single-drug docking pipeline UI" |
|
|
| RUN apt-get update && apt-get install -y --no-install-recommends \ |
| autodock-vina \ |
| openbabel \ |
| libxrender1 \ |
| libxext6 \ |
| libgomp1 \ |
| libxml2 \ |
| libxslt1.1 \ |
| ca-certificates \ |
| && rm -rf /var/lib/apt/lists/* |
|
|
| WORKDIR /app |
|
|
| |
| RUN pip install --no-cache-dir --upgrade pip && \ |
| pip install --no-cache-dir \ |
| "flask>=2.3" \ |
| "gunicorn>=21.0" \ |
| "rdkit>=2022.09.1" \ |
| "numpy>=1.24" \ |
| "scipy>=1.10" \ |
| "biopython>=1.81" \ |
| meeko \ |
| gemmi && \ |
| python -c "from Bio.PDB import PDBParser; import rdkit, meeko, numpy, scipy; print('deps ok')" |
|
|
| COPY . /app |
|
|
| RUN chmod +x /app/huggingface/entrypoint.sh \ |
| && mkdir -p /app/data/sessions /app/data/pdb /app/data/examples |
|
|
| ENV MOLGATE_UI_HOME=/app \ |
| MOLGATE_HOST=0.0.0.0 \ |
| MOLGATE_HF_SPACE=1 \ |
| MOLGATE_VINA_BIN=/usr/bin/vina \ |
| PORT=7860 |
|
|
| EXPOSE 7860 |
|
|
| CMD ["/app/huggingface/entrypoint.sh"] |
|
|
