manifest {
    name = 'FlowDock-Nextflow'
    author = 'BioinfoMachineLearning'
    homePage = 'https://github.com/BioinfoMachineLearning/FlowDock'
    description = 'Nextflow pipeline for FlowDock - Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction'
    mainScript = 'main.nf'
    version = '1.0.0'
}

params {
    input_receptor = 'YNKIVHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNKLEGKVPMHKLFLEMLEAKV'
    input_ligand = 'c1cc2c(cc1O)CCCC2'
    input_template = ''
    sample_id = 'flowdock_sample'
    outdir = 's3://omic/eureka/flowdock/output/'
    n_samples = 5
}

docker {
    enabled = true
}

process {
    cpus = 4
    memory = '32 GB'
}

executor {
    $local {
        cpus = 8
        memory = '64 GB'
    }
}