#!/usr/bin/env nextflow

process METABOLITE_SCREEN {
    
    memory '10 GB'
    
    container "harbor.cluster.omic.ai/omic/metabolite-screen:adaptive"
    // containerOptions "--rm --gpus all"

    // errorStrategy 'ignore'
    
    input:
    path input_tsv  // TSV file with the smiles
    path input_zarr // ZARR DB holding all the protein vectors and their names
    
    output:
    path "*_result.tsv"
    
    script:
    """
    set -e
    python /app/screen.py -i ${input_tsv} -z ${input_zarr}
    """
}