clean

.gitignore

@@ -19,6 +19,7 @@ wheels/
 *.egg-info/
 .installed.cfg
 *.egg
+results/*
 
 # Virtual Environment
 .env

README.md

@@ -9,7 +9,7 @@ sdk_version: 5.33.0
 app_file: app.py
 pinned: false
 license: apache-2.0
-short_description: MCP server to simulate folding of proteins witt Chai1
+short_description: MCP server to simulate folding of proteins with Chai1
 ---
 
 Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference

app.py

@@ -54,14 +54,12 @@ def compute_Chai1(
 
         print(f"🧬 saving results to disk locally in {output_dir}")
         for ii, (scores, cif) in enumerate(results):
-            print(ii, scores, cif)
+            print(ii, scores)
             (Path(output_dir) / f"{run_id}-scores.model_idx_{ii}.npz").write_bytes(scores)
             (Path(output_dir) / f"{run_id}-preds.model_idx_{ii}.cif").write_text(cif)
         
-        print(Path(output_dir) / f"{run_id}-preds.model_idx_{ii}.cif")
-        print(str(output_dir)+"/"+str(run_id)+"-preds.model_idx_"+str(ii)+".cif")
+        # Take the last cif file and convert it to pdb
         cif_name = str(output_dir)+"/"+str(run_id)+"-preds.model_idx_"+str(ii)+".cif"
-        print(cif_name)
         pdb_name = cif_name.split('.cif')[0] + '.pdb'
         st = gemmi.read_structure(cif_name)
         st.write_minimal_pdb(pdb_name)

results/d2d95889-scores.model_idx_0.npz

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:8e431a60d62e4afef3e62ea2068e26796bd9e8f483ebb71ad67643ba0c05256e
-size 1995

results/d2d95889-scores.model_idx_1.npz

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:6de9782ee4a4f68bc73ec37a88af68205de07ee4b4e4b1d197e43c5ceb0eec1f
-size 1995

results/d2d95889-scores.model_idx_2.npz

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:d3baf4496d1d57efd0dd24459857e2d5b6bcc8db684b478bb4fdf53e328acd50
-size 1995

results/d2d95889-scores.model_idx_3.npz

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:1c71ff3f71892367872265d2ea4b03b9378e9312310374d867d938355e569780
-size 1995

results/d2d95889-scores.model_idx_4.npz

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:6532d0c41c0700cc338c500d2bb305fcf1618555d5540b7163b94e3557111e22
-size 1995