boltz-vsynthes 1.0.19__py3-none-any.whl → 1.0.20__py3-none-any.whl

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/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.dist-info → boltz_vsynthes-1.0.20.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.19
+Version: 1.0.20
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.19.dist-info → boltz_vsynthes-1.0.20.dist-info}/RECORD

@@ -40,8 +40,8 @@ boltz/data/parse/mmcif.py,sha256=25kEXCkx-OuaawAs7cdz0fxdRu5_CCO0AV00u84PrjQ,368
 boltz/data/parse/mmcif_with_constraints.py,sha256=WHYZckSqUwu-Nb9vmVmxHmC7uxwVrF7AVUeVKsc5wGQ,51473
 boltz/data/parse/pdb.py,sha256=X4u1ZzSFk0Xy8LRbCCMVlbAzWeGddo2O4SQuk_WyS-k,1656
 boltz/data/parse/pdb_download.py,sha256=YLxCidVkRLlvZ0uCCSnRTP7Yz1-AYv9hz_SO3_xecWk,2769
-boltz/data/parse/schema.py,sha256=pq9PRrm3pyaOH0kJEjtG-rVHEPpr_KmiykvxKsMWnn0,60979
-boltz/data/parse/sdf.py,sha256=Kc9CwyyNgs6IrXtEN1MLZbm6-A-DFRpPCDgMGgFEr9w,2078
+boltz/data/parse/schema.py,sha256=dytzJ8j6AyEJqXNt0_xVlLndLb5h_5b-87njuGetfTI,60935
+boltz/data/parse/sdf.py,sha256=z7XTH-a38Rq-grC8bEZUPxGmLyP-g17LCxYWzVkBS_0,2107
 boltz/data/parse/yaml.py,sha256=GRFRMtDD4PQ4PIpA_S1jj0vRaEu2LlZd_g4rN1zUrNo,1505
 boltz/data/sample/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 boltz/data/sample/cluster.py,sha256=9Sx8qP7zGZOAyEspwYFtCTbGTBZnuN-zfCKFbbA_6oI,8175
@@ -107,9 +107,9 @@ boltz/model/optim/scheduler.py,sha256=nB4jz0CZ4pR4n08LQngExL_pNycIdYI8AXVoHPnZWQ
 boltz/model/potentials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 boltz/model/potentials/potentials.py,sha256=vev8Vjfs-ML1hyrdv_R8DynG4wSFahJ6nzPWp7CYQqw,17507
 boltz/model/potentials/schedules.py,sha256=m7XJjfuF9uTX3bR9VisXv1rvzJjxiD8PobXRpcBBu1c,968
-boltz_vsynthes-1.0.19.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
-boltz_vsynthes-1.0.19.dist-info/METADATA,sha256=-sNg3xpkJoj4lVSYxkDH_noDhJzFI_k5RMmw3C7xnsg,7171
-boltz_vsynthes-1.0.19.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-boltz_vsynthes-1.0.19.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
-boltz_vsynthes-1.0.19.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
-boltz_vsynthes-1.0.19.dist-info/RECORD,,
+boltz_vsynthes-1.0.20.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
+boltz_vsynthes-1.0.20.dist-info/METADATA,sha256=4way_pz2YRQBhx1oBJaW0PoiPRbVV8asO3x9Zo28IiE,7171
+boltz_vsynthes-1.0.20.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+boltz_vsynthes-1.0.20.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
+boltz_vsynthes-1.0.20.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
+boltz_vsynthes-1.0.20.dist-info/RECORD,,