9e75f44f1a
Source-only snapshot of the cluster branch for WES execution. Large reference files (HPA/MANE/ensemble FASTA, model weights, ~597 MB) are omitted: they are baked into the container images at build time and mounted from the dreamdock-data PVC at runtime, and exceed the Gitea request size limit. Pipeline entry point is main.nf, which orchestrates the biotransformer, conplex and tissue modules as a single workflow. Ligand inputs are read from the eureka workspace; protein_zarr and chembl_db come from the dreamdock-data PVC.
21 lines
522 B
Docker
21 lines
522 B
Docker
FROM mambaorg/micromamba:2.1.1
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USER root
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COPY ./app /app
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ARG MAMBA_DOCKERFILE_ACTIVATE=1
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RUN micromamba install -n base -y -c conda-forge --channel-priority flexible \
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python=3.12 \
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numpy \
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"pandas<3" \
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scikit-learn \
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parallelbar \
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zarr=3.0.7 \
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onnxruntime \
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procps-ng && \
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pip install \
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/app/bitexpand-0.1.0-cp38-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl \
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/app/mol_fingerprint-0.1.0-cp312-cp312-manylinux_2_34_x86_64.whl
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