boltz-vsynthes 1.0.25__py3-none-any.whl → 1.0.27__py3-none-any.whl

boltz/data/parse/schema.py

@@ -1043,6 +1043,7 @@ def parse_boltz_schema(  # noqa: C901, PLR0915, PLR0912
                 target = parse_sdf(sdf_path, ccd, mol_dir)
                 print(target)
                 seq = target.sequences[0]
+                print(seq)
             elif "ccd" in item[entity_type]:
                 seq = str(item[entity_type]["ccd"])
             else:

boltz/data/parse/sdf.py

@@ -31,7 +31,6 @@ def _process_sdf(sdf_path: str) -> dict[str, str]:
     for mol in suppl:
         if mol is not None:
             mol_smiles = rdmolfiles.MolToSmiles(mol)
-            print(mol_smiles)
             if mol.HasProp("_Name"):
                 mol_name = mol.GetProp("_Name")
                 if mol_name == "":
@@ -77,7 +76,7 @@ def parse_sdf(
         sequences.append({
             "ligand": {
                 "id": mol_name,
-                "sequence": smiles,
+                "smiles": smiles,
                 "modifications": [],
             }
         })

{boltz_vsynthes-1.0.25.dist-info → boltz_vsynthes-1.0.27.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 1.0.25
+Version: 1.0.27
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-1.0.25.dist-info → boltz_vsynthes-1.0.27.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=L58Z-rmTozh2BrSaFEF4FhZb-Nw68OmMVBenuig_I9M,60872
-boltz/data/parse/sdf.py,sha256=SRj4kktjILhHZToyp9O0B9RXc8hvnXcPJb0adveWJlU,2139
+boltz/data/parse/schema.py,sha256=578YHuUxV-L9LooF-ONet1zuX2HjRp8crMbIJBYw-cM,60899
+boltz/data/parse/sdf.py,sha256=9hi4mfc4oCbNtXsKhU3HmI3hclwsxu7YaT8tSyi7IlY,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-1.0.25.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
-boltz_vsynthes-1.0.25.dist-info/METADATA,sha256=JKankFdmc6PiFLHXIX3bN4BHQ_vFA-JOc3vTnHvK5p0,7171
-boltz_vsynthes-1.0.25.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-boltz_vsynthes-1.0.25.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
-boltz_vsynthes-1.0.25.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
-boltz_vsynthes-1.0.25.dist-info/RECORD,,
+boltz_vsynthes-1.0.27.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
+boltz_vsynthes-1.0.27.dist-info/METADATA,sha256=64rc6owSGyTbtm6xvq_aRDGSkp3LRrz8_CbL_TUv3ws,7171
+boltz_vsynthes-1.0.27.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+boltz_vsynthes-1.0.27.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
+boltz_vsynthes-1.0.27.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
+boltz_vsynthes-1.0.27.dist-info/RECORD,,