boltz-vsynthes 1.0.44__py3-none-any.whl → 1.0.46__py3-none-any.whl

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Files changed (7) hide show
  1. boltz/utils/yaml_generator.py +5 -2
  2. {boltz_vsynthes-1.0.44.dist-info → boltz_vsynthes-1.0.46.dist-info}/METADATA +1 -1
  3. {boltz_vsynthes-1.0.44.dist-info → boltz_vsynthes-1.0.46.dist-info}/RECORD +7 -7
  4. {boltz_vsynthes-1.0.44.dist-info → boltz_vsynthes-1.0.46.dist-info}/WHEEL +0 -0
  5. {boltz_vsynthes-1.0.44.dist-info → boltz_vsynthes-1.0.46.dist-info}/entry_points.txt +0 -0
  6. {boltz_vsynthes-1.0.44.dist-info → boltz_vsynthes-1.0.46.dist-info}/licenses/LICENSE +0 -0
  7. {boltz_vsynthes-1.0.44.dist-info → boltz_vsynthes-1.0.46.dist-info}/top_level.txt +0 -0
boltz/utils/yaml_generator.py CHANGED
@@ -28,6 +28,9 @@ def get_next_ligand_id(config: Dict[str, Any], index: int) -> str:
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  if base_id is None:
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  raise ValueError("No ligand ID found in template")
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+ # Remove any trailing digits from the base ID
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+ base_id = ''.join(c for c in base_id if not c.isdigit())
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+
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  # Append the index to the base ID
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  return f"{base_id}{index}"
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@@ -68,8 +71,8 @@ def generate_yamls_from_sdfs(
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  # Create a copy of the template
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  config = template.copy()
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- # Get next available ligand ID
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- ligand_id = get_next_ligand_id(config, i + 1)
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+ # Get next available ligand ID using start_index
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+ ligand_id = get_next_ligand_id(config, start_index + i)
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  # Update ligand information
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  for item in config["sequences"]:
{boltz_vsynthes-1.0.44.dist-info → boltz_vsynthes-1.0.46.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: 1.0.44
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+ Version: 1.0.46
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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-1.0.44.dist-info → boltz_vsynthes-1.0.46.dist-info}/RECORD RENAMED
@@ -108,10 +108,10 @@ boltz/model/potentials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3
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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/utils/sdf_splitter.py,sha256=ZHn_syOcmm-fDnJ3YEGyGv_vYz2IRzUW7vbbMSU2JBY,2108
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- boltz/utils/yaml_generator.py,sha256=EiF_jX2H9aYfYDP_6AW7avdRRTAh81nusj_t7s8iPK8,3868
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- boltz_vsynthes-1.0.44.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
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- boltz_vsynthes-1.0.44.dist-info/METADATA,sha256=LiuapPmWR_SnvEuoFiSogDnh57KTAoZmGCEl58frByU,7171
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- boltz_vsynthes-1.0.44.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- boltz_vsynthes-1.0.44.dist-info/entry_points.txt,sha256=R_G5TQWoiTDF3a2n7WQfpMLGufFd1lm5tZXVNaczlss,143
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- boltz_vsynthes-1.0.44.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
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- boltz_vsynthes-1.0.44.dist-info/RECORD,,
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+ boltz/utils/yaml_generator.py,sha256=ermWIG-BE6nNWHFvpEwpk92N9J-YATpGXZGLvD1I2oQ,4012
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+ boltz_vsynthes-1.0.46.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
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+ boltz_vsynthes-1.0.46.dist-info/METADATA,sha256=DEjQZFpiD80zafqQi02e32KXYoNg4_rilARUC5iBhvE,7171
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+ boltz_vsynthes-1.0.46.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ boltz_vsynthes-1.0.46.dist-info/entry_points.txt,sha256=R_G5TQWoiTDF3a2n7WQfpMLGufFd1lm5tZXVNaczlss,143
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+ boltz_vsynthes-1.0.46.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
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+ boltz_vsynthes-1.0.46.dist-info/RECORD,,