Add Nextflow pipeline for PROPKA with Docker configuration

main.nf

@@ -0,0 +1,30 @@
+#!/usr/bin/env nextflow
+
+nextflow.enable.dsl=2
+
+params.pdb = "/mnt/OmicNAS/private/old/olamide/propka/input/1HPX.pdb"
+params.outdir = "/mnt/OmicNAS/private/old/olamide/propka/output"
+params.ph = 7.0
+params.options = ""
+
+process PROPKA {
+    container 'propka:latest'
+    publishDir params.outdir, mode: 'copy'
+    
+    input:
+        path pdb
+    
+    output:
+        path "${pdb.baseName}.pka", emit: pka_file
+        path "run.log"
+    
+    script:
+        """
+        propka3 ${params.options} --pH ${params.ph} ${pdb} 2>&1 | tee run.log
+        """
+}
+
+workflow {
+    pdb_files = Channel.fromPath(params.pdb)
+    PROPKA(pdb_files)
+}