boltz-vsynthes 1.0.23__py3-none-any.whl → 1.0.25__py3-none-any.whl

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Files changed (7) hide show
  1. boltz/data/parse/sdf.py +3 -1
  2. {boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/METADATA +1 -1
  3. {boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/RECORD +7 -7
  4. {boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/WHEEL +0 -0
  5. {boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/entry_points.txt +0 -0
  6. {boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/licenses/LICENSE +0 -0
  7. {boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/top_level.txt +0 -0
boltz/data/parse/sdf.py CHANGED
@@ -5,6 +5,7 @@ from typing import Optional
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  from rdkit import Chem
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  from rdkit.Chem import AllChem
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  from rdkit.Chem.rdchem import Mol
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+ from rdkit.Chem.rdmolfiles import SDMolSupplier
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  import rdkit.Chem.rdmolfiles as rdmolfiles
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  from boltz.data.types import Target
@@ -25,11 +26,12 @@ def _process_sdf(sdf_path: str) -> dict[str, str]:
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  Dictionary mapping molecule names to SMILES strings.
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  """
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  output_dict = {}
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- suppl = rdmolfiles.ForwardSDMolSupplier(sdf_path)
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+ suppl = SDMolSupplier(sdf_path)
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  for mol in suppl:
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  if mol is not None:
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  mol_smiles = rdmolfiles.MolToSmiles(mol)
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+ print(mol_smiles)
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  if mol.HasProp("_Name"):
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  mol_name = mol.GetProp("_Name")
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  if mol_name == "":
{boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: boltz-vsynthes
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- Version: 1.0.23
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+ Version: 1.0.25
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  Summary: Boltz for VSYNTHES
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  Requires-Python: <3.13,>=3.10
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  Description-Content-Type: text/markdown
{boltz_vsynthes-1.0.23.dist-info → boltz_vsynthes-1.0.25.dist-info}/RECORD RENAMED
@@ -41,7 +41,7 @@ boltz/data/parse/mmcif_with_constraints.py,sha256=WHYZckSqUwu-Nb9vmVmxHmC7uxwVrF
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  boltz/data/parse/pdb.py,sha256=X4u1ZzSFk0Xy8LRbCCMVlbAzWeGddo2O4SQuk_WyS-k,1656
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  boltz/data/parse/pdb_download.py,sha256=YLxCidVkRLlvZ0uCCSnRTP7Yz1-AYv9hz_SO3_xecWk,2769
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  boltz/data/parse/schema.py,sha256=L58Z-rmTozh2BrSaFEF4FhZb-Nw68OmMVBenuig_I9M,60872
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- boltz/data/parse/sdf.py,sha256=OjXhynru9IejlPzSUWGd-f5XfWS_f0XPO_21f9la6_E,2079
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+ boltz/data/parse/sdf.py,sha256=SRj4kktjILhHZToyp9O0B9RXc8hvnXcPJb0adveWJlU,2139
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  boltz/data/parse/yaml.py,sha256=GRFRMtDD4PQ4PIpA_S1jj0vRaEu2LlZd_g4rN1zUrNo,1505
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  boltz/data/sample/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  boltz/data/sample/cluster.py,sha256=9Sx8qP7zGZOAyEspwYFtCTbGTBZnuN-zfCKFbbA_6oI,8175
@@ -107,9 +107,9 @@ boltz/model/optim/scheduler.py,sha256=nB4jz0CZ4pR4n08LQngExL_pNycIdYI8AXVoHPnZWQ
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  boltz/model/potentials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  boltz/model/potentials/potentials.py,sha256=vev8Vjfs-ML1hyrdv_R8DynG4wSFahJ6nzPWp7CYQqw,17507
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  boltz/model/potentials/schedules.py,sha256=m7XJjfuF9uTX3bR9VisXv1rvzJjxiD8PobXRpcBBu1c,968
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- boltz_vsynthes-1.0.23.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
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- boltz_vsynthes-1.0.23.dist-info/METADATA,sha256=R12Aik06WVNQA1oEu2es3kAqMLCs13QwjBzL_IQiR-U,7171
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- boltz_vsynthes-1.0.23.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- boltz_vsynthes-1.0.23.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
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- boltz_vsynthes-1.0.23.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
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- boltz_vsynthes-1.0.23.dist-info/RECORD,,
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+ boltz_vsynthes-1.0.25.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
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+ boltz_vsynthes-1.0.25.dist-info/METADATA,sha256=JKankFdmc6PiFLHXIX3bN4BHQ_vFA-JOc3vTnHvK5p0,7171
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+ boltz_vsynthes-1.0.25.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ boltz_vsynthes-1.0.25.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
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+ boltz_vsynthes-1.0.25.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
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+ boltz_vsynthes-1.0.25.dist-info/RECORD,,