boltz-vsynthes 1.0.4__tar.gz → 1.0.5__tar.gz

{boltz_vsynthes-1.0.4/src/boltz_vsynthes.egg-info → boltz_vsynthes-1.0.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.4
+Version: 1.0.5
 Summary: Boltz for V-Synthes
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.4 → boltz_vsynthes-1.0.5}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "boltz-vsynthes"
-version = "1.0.4"
+version = "1.0.5"
 requires-python = ">=3.10,<3.13"
 description = "Boltz for V-Synthes"
 readme = "README.md"

{boltz_vsynthes-1.0.4 → boltz_vsynthes-1.0.5}/src/boltz/main.py

@@ -669,9 +669,25 @@ def process_inputs(
     processed_dir = out_dir / "processed"
     processed_dir.mkdir(parents=True, exist_ok=True)
     
-    # Create structure directory
+    # Create central directories
     structure_dir = processed_dir / "structures"
+    msa_dir = processed_dir / "msa"
+    records_dir = processed_dir / "records"
+    processed_msa_dir = processed_dir / "processed" / "msa"
+    processed_constraints_dir = processed_dir / "processed" / "constraints"
+    processed_templates_dir = processed_dir / "processed" / "templates"
+    processed_mols_dir = processed_dir / "processed" / "mols"
+    predictions_dir = processed_dir / "predictions"
+    
+    # Create all central directories
     structure_dir.mkdir(parents=True, exist_ok=True)
+    msa_dir.mkdir(parents=True, exist_ok=True)
+    records_dir.mkdir(parents=True, exist_ok=True)
+    processed_msa_dir.mkdir(parents=True, exist_ok=True)
+    processed_constraints_dir.mkdir(parents=True, exist_ok=True)
+    processed_templates_dir.mkdir(parents=True, exist_ok=True)
+    processed_mols_dir.mkdir(parents=True, exist_ok=True)
+    predictions_dir.mkdir(parents=True, exist_ok=True)
     
     # Process each input file in its own directory
     for input_file in data:
@@ -680,22 +696,23 @@ def process_inputs(
         file_out_dir.mkdir(parents=True, exist_ok=True)
 
         # Create output directories for this file
-        msa_dir = file_out_dir / "msa"
-        records_dir = file_out_dir / "processed" / "records"
-        processed_msa_dir = file_out_dir / "processed" / "msa"
-        processed_constraints_dir = file_out_dir / "processed" / "constraints"
-        processed_templates_dir = file_out_dir / "processed" / "templates"
-        processed_mols_dir = file_out_dir / "processed" / "mols"
-        predictions_dir = file_out_dir / "predictions"
-
+        file_msa_dir = file_out_dir / "msa"
+        file_records_dir = file_out_dir / "processed" / "records"
+        file_processed_msa_dir = file_out_dir / "processed" / "msa"
+        file_processed_constraints_dir = file_out_dir / "processed" / "constraints"
+        file_processed_templates_dir = file_out_dir / "processed" / "templates"
+        file_processed_mols_dir = file_out_dir / "processed" / "mols"
+        file_predictions_dir = file_out_dir / "predictions"
+
+        # Create all file-specific directories
         file_out_dir.mkdir(parents=True, exist_ok=True)
-        msa_dir.mkdir(parents=True, exist_ok=True)
-        records_dir.mkdir(parents=True, exist_ok=True)
-        processed_msa_dir.mkdir(parents=True, exist_ok=True)
-        processed_constraints_dir.mkdir(parents=True, exist_ok=True)
-        processed_templates_dir.mkdir(parents=True, exist_ok=True)
-        processed_mols_dir.mkdir(parents=True, exist_ok=True)
-        predictions_dir.mkdir(parents=True, exist_ok=True)
+        file_msa_dir.mkdir(parents=True, exist_ok=True)
+        file_records_dir.mkdir(parents=True, exist_ok=True)
+        file_processed_msa_dir.mkdir(parents=True, exist_ok=True)
+        file_processed_constraints_dir.mkdir(parents=True, exist_ok=True)
+        file_processed_templates_dir.mkdir(parents=True, exist_ok=True)
+        file_processed_mols_dir.mkdir(parents=True, exist_ok=True)
+        file_predictions_dir.mkdir(parents=True, exist_ok=True)
 
         # Load CCD
         if boltz2:
@@ -708,27 +725,34 @@ def process_inputs(
         process_input_partial = partial(
             process_input,
             ccd=ccd,
-            msa_dir=msa_dir,
+            msa_dir=file_msa_dir,
             mol_dir=mol_dir,
             boltz2=boltz2,
             use_msa_server=use_msa_server,
             msa_server_url=msa_server_url,
             msa_pairing_strategy=msa_pairing_strategy,
             max_msa_seqs=max_msa_seqs,
-            processed_msa_dir=processed_msa_dir,
-            processed_constraints_dir=processed_constraints_dir,
-            processed_templates_dir=processed_templates_dir,
-            processed_mols_dir=processed_mols_dir,
+            processed_msa_dir=file_processed_msa_dir,
+            processed_constraints_dir=file_processed_constraints_dir,
+            processed_templates_dir=file_processed_templates_dir,
+            processed_mols_dir=file_processed_mols_dir,
             structure_dir=structure_dir,  # Use the central structure directory
-            records_dir=records_dir,
+            records_dir=file_records_dir,
         )
 
         # Process this input file
         click.echo(f"Processing {input_file.name}")
         process_input_partial(input_file)
 
+        # Copy MSA files to central MSA directory
+        for msa_file in file_processed_msa_dir.glob("*.npz"):
+            target_msa_file = msa_dir / msa_file.name
+            if not target_msa_file.exists():
+                import shutil
+                shutil.copy2(msa_file, target_msa_file)
+
         # Load records for this file
-        records = [Record.load(p) for p in records_dir.glob("*.json")]
+        records = [Record.load(p) for p in file_records_dir.glob("*.json")]
         all_records.extend(records)
 
     # Create combined manifest

{boltz_vsynthes-1.0.4 → boltz_vsynthes-1.0.5/src/boltz_vsynthes.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.4
+Version: 1.0.5
 Summary: Boltz for V-Synthes
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown