boltz-vsynthes 1.0.20__tar.gz → 1.0.22__tar.gz

{boltz_vsynthes-1.0.20/src/boltz_vsynthes.egg-info → boltz_vsynthes-1.0.22}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.20
+Version: 1.0.22
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.20 → boltz_vsynthes-1.0.22}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "boltz-vsynthes"
-version = "1.0.20"
+version = "1.0.22"
 requires-python = ">=3.10,<3.13"
 description = "Boltz for VSYNTHES"
 readme = "README.md"

{boltz_vsynthes-1.0.20 → boltz_vsynthes-1.0.22}/src/boltz/data/parse/schema.py

@@ -1024,14 +1024,12 @@ def parse_boltz_schema(  # noqa: C901, PLR0915, PLR0912
                     # This is a PDB ID
                     from boltz.data.parse.pdb_download import parse_pdb_id
                     target = parse_pdb_id(pdb_path.stem, ccd, mol_dir, pdb_path.parent)
-                    print(target)
-                    seq = target.sequences[0]["protein"]["sequence"]
+                    seq = target.sequences[0]  # Access sequence directly from the dictionary
                 else:
                     # This is a PDB file
                     from boltz.data.parse.pdb import parse_pdb
                     target = parse_pdb(pdb_path, ccd, mol_dir)
-                    print(target)
-                    seq = target.sequences[0]["protein"]["sequence"]
+                    seq = target.sequences[0]  # Access sequence directly from the dictionary
             else:
                 msg = f"Protein must have either 'sequence' or 'pdb' field: {item}"
                 raise ValueError(msg)
@@ -1043,8 +1041,7 @@ def parse_boltz_schema(  # noqa: C901, PLR0915, PLR0912
                 sdf_path = Path(item[entity_type]["sdf"])
                 from boltz.data.parse.sdf import parse_sdf
                 target = parse_sdf(sdf_path, ccd, mol_dir)
-                # Get sequence from the first ligand
-                seq = target.sequences[0]["ligand"]["sequence"]
+                seq = target.sequences[0]
             elif "ccd" in item[entity_type]:
                 seq = str(item[entity_type]["ccd"])
             else:

{boltz_vsynthes-1.0.20 → boltz_vsynthes-1.0.22}/src/boltz/data/parse/sdf.py

@@ -72,14 +72,13 @@ def parse_sdf(
     # Convert to yaml format
     sequences = []
     for mol_name, smiles in mol_dict.items():
-        molecule = {
+        sequences.append({
             "ligand": {
                 "id": mol_name,
                 "sequence": smiles,
                 "modifications": [],
-            },
-        }
-        sequences.append(molecule)
+            }
+        })
 
     data = {
         "sequences": sequences,
@@ -87,4 +86,4 @@ def parse_sdf(
         "version": 1,
     }
 
-    return parse_boltz_schema(sdf_path.stem, data, ccd, mol_dir, boltz2) 
+    return parse_boltz_schema(sdf_path.stem, data, ccd, mol_dir, boltz2) 

{boltz_vsynthes-1.0.20 → boltz_vsynthes-1.0.22/src/boltz_vsynthes.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.20
+Version: 1.0.22
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown