Initial commit: FlowDock pipeline configured for WES execution

nextflow.config

@@ -0,0 +1,34 @@
+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
+    runOptions = '--gpus all'
+}
+
+process {
+    cpus = 4
+    memory = '32 GB'
+}
+
+executor {
+    $local {
+        cpus = 8
+        memory = '64 GB'
+    }
+}