Olamide Isreal
c8fd6b4084
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72 lines
1.7 KiB
Plaintext
72 lines
1.7 KiB
Plaintext
// =============================================================================
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// PRODIGY Nextflow Pipeline Configuration
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// Protein binding affinity prediction from structural data
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// =============================================================================
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// Manifest for Nextflow metadata
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manifest {
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name = 'PRODIGY-Nextflow'
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author = 'Olamide'
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homePage = 'https://trs-gitea.cluster.omic.ai/omic/prodigy'
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description = 'Nextflow pipeline for PRODIGY - Protein binding affinity prediction based on intermolecular contacts'
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mainScript = 'main.nf'
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version = '2.4.0'
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}
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// Global default parameters
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params {
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pdb = 's3://omic/eureka/prodigy/*.pdb'
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outdir = 's3://omic/eureka/prodigy/output'
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distance_cutoff = 5.5
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acc_threshold = 0.05
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temperature = 25.0
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selection = ''
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contact_list = false
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pymol_selection = false
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quiet = false
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}
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// Container configurations
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docker {
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enabled = true
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runOptions = '-u $(id -u):$(id -g)'
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}
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// Process configurations
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process {
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cpus = 1
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memory = '4 GB'
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container = 'harbor.cluster.omic.ai/omic/prodigy:latest'
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}
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// Execution configurations
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executor {
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$local {
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cpus = 4
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memory = '8 GB'
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}
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}
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// Profiles for different execution environments
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profiles {
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standard {
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docker.enabled = true
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}
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k8s {
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docker.enabled = true
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process.container = 'harbor.cluster.omic.ai/omic/prodigy:latest'
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}
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k8s_gpu {
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docker.enabled = true
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process.container = 'harbor.cluster.omic.ai/omic/prodigy:latest'
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}
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singularity {
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singularity.enabled = true
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singularity.autoMounts = true
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docker.enabled = false
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}
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}
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