Initial commit: RoseTTAFold-All-Atom configured for Wes with Harbor images and s3:// paths

2026-03-17 17:57:24 +01:00
commit 6eef3bb748
108 changed files with 28144 additions and 0 deletions
--- a/rf2aa/config/inference/protein_na_sm.yaml
+++ b/rf2aa/config/inference/protein_na_sm.yaml
@@ -0,0 +1,18 @@
+defaults:
+  - base
+
+job_name: "7u7w_protein_nucleic_sm"
+protein_inputs: 
+  A: 
+    fasta_file: examples/protein/7u7w_A.fasta
+na_inputs: 
+  B: 
+    fasta: examples/nucleic_acid/7u7w_B.fasta
+    input_type: "dna"
+  C: 
+    fasta: examples/nucleic_acid/7u7w_C.fasta
+    input_type: "dna"
+sm_inputs: 
+  D:
+    input: examples/small_molecule/XG4.sdf
+    input_type: "sdf"