boltz-vsynthes 1.0.28__py3-none-any.whl → 1.0.29__py3-none-any.whl

boltz/data/parse/schema.py

@@ -1024,12 +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)
-                    seq = target.sequences[0]  # Access sequence directly from the dictionary
+                    seq = target["sequences"][0]["protein"]["sequence"]  # Access sequence from dict
                 else:
                     # This is a PDB file
                     from boltz.data.parse.pdb import parse_pdb
                     target = parse_pdb(pdb_path, ccd, mol_dir)
-                    seq = target.sequences[0]  # Access sequence directly from the dictionary
+                    seq = target["sequences"][0]["protein"]["sequence"]  # Access sequence from dict
             else:
                 msg = f"Protein must have either 'sequence' or 'pdb' field: {item}"
                 raise ValueError(msg)
@@ -1041,9 +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)
-                print(target)
-                seq = target.sequences[0]
-                print(seq)
+                seq = target["sequences"][0]["ligand"]["smiles"]  # Access sequence from dict
             elif "ccd" in item[entity_type]:
                 seq = str(item[entity_type]["ccd"])
             else:

{boltz_vsynthes-1.0.28.dist-info → boltz_vsynthes-1.0.29.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.28
+Version: 1.0.29
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.28.dist-info → boltz_vsynthes-1.0.29.dist-info}/RECORD

@@ -40,7 +40,7 @@ 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=iybk4p2UgUy_ABGprDq_xxyPSdm1HAZsGTM0lhxVEwM,1654
 boltz/data/parse/pdb_download.py,sha256=wge-scX-lOatX0q83W1wOsaql99rYp-6uGWSHEc995M,2718
-boltz/data/parse/schema.py,sha256=578YHuUxV-L9LooF-ONet1zuX2HjRp8crMbIJBYw-cM,60899
+boltz/data/parse/schema.py,sha256=CcK-9F7h3fG7VI5zMNzhi2Yjqfq30z-ndBstO_2mx8o,60908
 boltz/data/parse/sdf.py,sha256=fs3MQVClDcCzxJaeVYiDuoh-fUrYc8Tcd5Bz8ws3FKI,2052
 boltz/data/parse/yaml.py,sha256=GRFRMtDD4PQ4PIpA_S1jj0vRaEu2LlZd_g4rN1zUrNo,1505
 boltz/data/sample/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -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-1.0.28.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
-boltz_vsynthes-1.0.28.dist-info/METADATA,sha256=1YykYGlaJ5sJTxTb--lf-99d_oBzJ_XE4HvVrQFANZ8,7171
-boltz_vsynthes-1.0.28.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-boltz_vsynthes-1.0.28.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
-boltz_vsynthes-1.0.28.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
-boltz_vsynthes-1.0.28.dist-info/RECORD,,
+boltz_vsynthes-1.0.29.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
+boltz_vsynthes-1.0.29.dist-info/METADATA,sha256=2NGfvz95nz21zJeUKD-q9ymclZarT3dPCq4dxFXQztw,7171
+boltz_vsynthes-1.0.29.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+boltz_vsynthes-1.0.29.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
+boltz_vsynthes-1.0.29.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
+boltz_vsynthes-1.0.29.dist-info/RECORD,,