boltz-vsynthes 1.0.18__tar.gz → 1.0.20__tar.gz

{boltz_vsynthes-1.0.18/src/boltz_vsynthes.egg-info → boltz_vsynthes-1.0.20}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.18
+Version: 1.0.20
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.18 → boltz_vsynthes-1.0.20}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "boltz-vsynthes"
-version = "1.0.18"
+version = "1.0.20"
 requires-python = ">=3.10,<3.13"
 description = "Boltz for VSYNTHES"
 readme = "README.md"

{boltz_vsynthes-1.0.18 → boltz_vsynthes-1.0.20}/src/boltz/data/parse/pdb.py

@@ -48,14 +48,13 @@ def parse_pdb(
             for pp in ppb.build_peptides(chain):
                 seq = str(pp.get_sequence())
                 if seq:  # Only add if sequence is not empty
-                    molecule = {
+                    sequences.append({
                         "protein": {
                             "id": chain.id,
                             "sequence": seq,
                             "modifications": [],
-                        },
-                    }
-                    sequences.append(molecule)
+                        }
+                    })
 
     data = {
         "sequences": sequences,

{boltz_vsynthes-1.0.18 → boltz_vsynthes-1.0.20}/src/boltz/data/parse/pdb_download.py

@@ -91,14 +91,13 @@ def parse_pdb_id(
             for pp in ppb.build_peptides(chain):
                 seq = str(pp.get_sequence())
                 if seq:  # Only add if sequence is not empty
-                    molecule = {
+                    sequences.append({
                         "protein": {
                             "id": chain.id,
                             "sequence": seq,
                             "modifications": [],
-                        },
-                    }
-                    sequences.append(molecule)
+                        }
+                    })
 
     data = {
         "sequences": sequences,

{boltz_vsynthes-1.0.18 → boltz_vsynthes-1.0.20}/src/boltz/data/parse/schema.py

@@ -1024,13 +1024,13 @@ 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
+                    print(target)
                     seq = target.sequences[0]["protein"]["sequence"]
                 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
+                    print(target)
                     seq = target.sequences[0]["protein"]["sequence"]
             else:
                 msg = f"Protein must have either 'sequence' or 'pdb' field: {item}"

{boltz_vsynthes-1.0.18 → boltz_vsynthes-1.0.20/src/boltz_vsynthes.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.18
+Version: 1.0.20
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown