boltz-vsynthes 1.0.19__tar.gz → 1.0.21__tar.gz

{boltz_vsynthes-1.0.19/src/boltz_vsynthes.egg-info → boltz_vsynthes-1.0.21}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.19
+Version: 1.0.21
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.19 → boltz_vsynthes-1.0.21}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "boltz-vsynthes"
-version = "1.0.19"
+version = "1.0.21"
 requires-python = ">=3.10,<3.13"
 description = "Boltz for VSYNTHES"
 readme = "README.md"

{boltz_vsynthes-1.0.19 → boltz_vsynthes-1.0.21}/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)
-                    # Get sequence from the first chain
-                    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)
-                    # Get sequence from the first chain
-                    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)

{boltz_vsynthes-1.0.19 → boltz_vsynthes-1.0.21}/src/boltz/data/parse/sdf.py

@@ -72,13 +72,14 @@ def parse_sdf(
     # Convert to yaml format
     sequences = []
     for mol_name, smiles in mol_dict.items():
-        sequences.append({
+        molecule = {
             "ligand": {
                 "id": mol_name,
                 "sequence": smiles,
                 "modifications": [],
-            }
-        })
+            },
+        }
+        sequences.append(molecule)
 
     data = {
         "sequences": sequences,

{boltz_vsynthes-1.0.19 → boltz_vsynthes-1.0.21/src/boltz_vsynthes.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.19
+Version: 1.0.21
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown