boltz-vsynthes 1.0.10__py3-none-any.whl → 1.0.11__py3-none-any.whl

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Files changed (8) hide show
  1. boltz/data/parse/pdb.py +2 -1
  2. boltz/data/parse/pdb_download.py +2 -2
  3. {boltz_vsynthes-1.0.10.dist-info → boltz_vsynthes-1.0.11.dist-info}/METADATA +1 -1
  4. {boltz_vsynthes-1.0.10.dist-info → boltz_vsynthes-1.0.11.dist-info}/RECORD +8 -8
  5. {boltz_vsynthes-1.0.10.dist-info → boltz_vsynthes-1.0.11.dist-info}/WHEEL +0 -0
  6. {boltz_vsynthes-1.0.10.dist-info → boltz_vsynthes-1.0.11.dist-info}/entry_points.txt +0 -0
  7. {boltz_vsynthes-1.0.10.dist-info → boltz_vsynthes-1.0.11.dist-info}/licenses/LICENSE +0 -0
  8. {boltz_vsynthes-1.0.10.dist-info → boltz_vsynthes-1.0.11.dist-info}/top_level.txt +0 -0
boltz/data/parse/pdb.py CHANGED
@@ -3,6 +3,7 @@ from typing import Optional
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  from Bio import PDB
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  from Bio.PDB.Polypeptide import three_to_one
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+ from Bio.Data.IUPACData import protein_letters_3to1
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  from rdkit import Chem
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  from rdkit.Chem.rdchem import Mol
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@@ -47,7 +48,7 @@ def parse_pdb(
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  for residue in chain:
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  if residue.id[0] == " ": # Only standard residues
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  try:
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- seq += three_to_one(residue.resname)
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+ seq += protein_letters_3to1[residue.resname]
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  except KeyError:
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  continue
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boltz/data/parse/pdb_download.py CHANGED
@@ -4,7 +4,7 @@ from typing import Optional
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  import requests
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  from Bio import PDB
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- from Bio.PDB.Polypeptide import three_to_one
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+ from Bio.Data.IUPACData import protein_letters_3to1
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  from rdkit import Chem
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  from rdkit.Chem.rdchem import Mol
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@@ -91,7 +91,7 @@ def parse_pdb_id(
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  for residue in chain:
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  if residue.id[0] == " ": # Only standard residues
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  try:
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- seq += three_to_one(residue.resname)
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+ seq += protein_letters_3to1[residue.resname]
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  except KeyError:
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  continue
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{boltz_vsynthes-1.0.10.dist-info → boltz_vsynthes-1.0.11.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: 1.0.10
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+ Version: 1.0.11
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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-1.0.10.dist-info → boltz_vsynthes-1.0.11.dist-info}/RECORD RENAMED
@@ -38,8 +38,8 @@ boltz/data/parse/csv.py,sha256=Hcq8rJW2njczahEr8jfd_o-zxLaNSgJ3YIoC9srIqpw,2518
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  boltz/data/parse/fasta.py,sha256=taI4s_CqPtyF0XaLJAsVAJHCL0GXm2g1g8Qeccdxikk,3906
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  boltz/data/parse/mmcif.py,sha256=25kEXCkx-OuaawAs7cdz0fxdRu5_CCO0AV00u84PrjQ,36822
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  boltz/data/parse/mmcif_with_constraints.py,sha256=WHYZckSqUwu-Nb9vmVmxHmC7uxwVrF7AVUeVKsc5wGQ,51473
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- boltz/data/parse/pdb.py,sha256=2Xurs2uzgNcwz_TsGYw0UhTkVdVGFTBbRz6HWledTBM,1793
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- boltz/data/parse/pdb_download.py,sha256=JapOOccbxT84964VRZiZ8NEzWbKdiWVpA0UbWhVSsZE,2916
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+ boltz/data/parse/pdb.py,sha256=6sRlD2tsKZNE6e-m1b4c3JV7xbaNtdzgy_kDwSl70wI,1853
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+ boltz/data/parse/pdb_download.py,sha256=FJTX7qHKJ_sBRcHg1PLKlqy6gVuluPDAWOAuYKI4-gM,2931
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  boltz/data/parse/schema.py,sha256=gnHZBy0Io2Ecrw3KAD1lE1-cKnWL4ypKUI3EmeV5FDQ,59566
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  boltz/data/parse/sdf.py,sha256=myFA3bL6MkdPdMFfZHotxJ8yNMGpsc_u6w06YFadeiw,1364
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  boltz/data/parse/yaml.py,sha256=GRFRMtDD4PQ4PIpA_S1jj0vRaEu2LlZd_g4rN1zUrNo,1505
@@ -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-1.0.10.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
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- boltz_vsynthes-1.0.10.dist-info/METADATA,sha256=Xwu6e2a0v7LV6dLrEZpRt869aeHDgPhGJ8lbRDkXtY0,7171
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- boltz_vsynthes-1.0.10.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- boltz_vsynthes-1.0.10.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
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- boltz_vsynthes-1.0.10.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
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- boltz_vsynthes-1.0.10.dist-info/RECORD,,
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+ boltz_vsynthes-1.0.11.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
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+ boltz_vsynthes-1.0.11.dist-info/METADATA,sha256=_HVmpwxnfnkL-GYVRGNyjNG_MVTPQcTZRgCysbTDg9U,7171
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+ boltz_vsynthes-1.0.11.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ boltz_vsynthes-1.0.11.dist-info/entry_points.txt,sha256=n5a5I35ntu9lmyr16oZgHPFY0b0YxjiixY7m7nbMTLc,41
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+ boltz_vsynthes-1.0.11.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
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+ boltz_vsynthes-1.0.11.dist-info/RECORD,,