propka/nextflow.config

// Manifest for Nextflow metadata
manifest {
    name = 'PROPKA-Nextflow'
    author = 'Generated from PROPKA repository'
    homePage = 'https://github.com/jensengroup/propka'
    description = 'Nextflow pipeline for PROPKA - Empirical pKa prediction for proteins and protein-ligand complexes'
    mainScript = 'main.nf'
    version = '1.0.0'
}

// Global default parameters
params {
    pdb = "/mnt/OmicNAS/private/old/olamide/propka/input/1HPX.pdb"
    outdir = "/mnt/OmicNAS/private/old/olamide/propka/output"
    ph = 7.0
    options = ""
}

// Container configurations
docker {
    enabled = true
    runOptions = ''
}

// Process configurations
process {
    cpus = 1
    memory = '4 GB'
}

// Execution configurations
executor {
    $local {
        cpus = 2
        memory = '4 GB'
    }
}