Add BioEmu Nextflow pipeline implementation

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2025-03-04 09:38:55 -08:00
commit 2cfbf64e92
12 changed files with 565 additions and 0 deletions

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nextflow.config Normal file
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// Manifest for Nextflow metadata
manifest {
name = 'BioEmu-Nextflow'
author = 'Generated from BioEmu repository'
homePage = 'https://github.com/microsoft/bioemu'
description = 'Nextflow pipeline for BioEmu - Biomolecular Emulator for protein structure sampling'
mainScript = 'main.nf'
version = '1.0.0'
}
// Global default parameters
params {
fasta = "/mnt/OmicNAS/private/old/olamide/bioemu/input/villin_headpiece.fasta"
outdir = "/mnt/OmicNAS/private/old/olamide/bioemu/output"
cache_dir = "/mnt/OmicNAS/private/old/olamide/bioemu/cache"
num_samples = 10
batch_size_100 = 10
}
// Container configurations
docker {
enabled = true
runOptions = '--gpus all'
}
// Process configurations
process {
cpus = 1
memory = '8 GB'
}
// Execution configurations
executor {
$local {
cpus = 4
memory = '8 GB'
}
}