boltz-vsynthes 1.0.45__py3-none-any.whl → 1.0.46__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (7) hide show
  1. boltz/utils/yaml_generator.py +3 -0
  2. {boltz_vsynthes-1.0.45.dist-info → boltz_vsynthes-1.0.46.dist-info}/METADATA +1 -1
  3. {boltz_vsynthes-1.0.45.dist-info → boltz_vsynthes-1.0.46.dist-info}/RECORD +7 -7
  4. {boltz_vsynthes-1.0.45.dist-info → boltz_vsynthes-1.0.46.dist-info}/WHEEL +0 -0
  5. {boltz_vsynthes-1.0.45.dist-info → boltz_vsynthes-1.0.46.dist-info}/entry_points.txt +0 -0
  6. {boltz_vsynthes-1.0.45.dist-info → boltz_vsynthes-1.0.46.dist-info}/licenses/LICENSE +0 -0
  7. {boltz_vsynthes-1.0.45.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:
28
28
  if base_id is None:
29
29
  raise ValueError("No ligand ID found in template")
30
30
 
31
+ # Remove any trailing digits from the base ID
32
+ base_id = ''.join(c for c in base_id if not c.isdigit())
33
+
31
34
  # Append the index to the base ID
32
35
  return f"{base_id}{index}"
33
36
 
{boltz_vsynthes-1.0.45.dist-info → boltz_vsynthes-1.0.46.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: boltz-vsynthes
3
- Version: 1.0.45
3
+ Version: 1.0.46
4
4
  Summary: Boltz for VSYNTHES
5
5
  Requires-Python: <3.13,>=3.10
6
6
  Description-Content-Type: text/markdown
{boltz_vsynthes-1.0.45.dist-info → boltz_vsynthes-1.0.46.dist-info}/RECORD RENAMED
@@ -108,10 +108,10 @@ boltz/model/potentials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3
108
108
  boltz/model/potentials/potentials.py,sha256=vev8Vjfs-ML1hyrdv_R8DynG4wSFahJ6nzPWp7CYQqw,17507
109
109
  boltz/model/potentials/schedules.py,sha256=m7XJjfuF9uTX3bR9VisXv1rvzJjxiD8PobXRpcBBu1c,968
110
110
  boltz/utils/sdf_splitter.py,sha256=ZHn_syOcmm-fDnJ3YEGyGv_vYz2IRzUW7vbbMSU2JBY,2108
111
- boltz/utils/yaml_generator.py,sha256=IW8-jHQG_xM9kAfCaleAr9J_HND7Oyp8h6hIkgpO43o,3896
112
- boltz_vsynthes-1.0.45.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
113
- boltz_vsynthes-1.0.45.dist-info/METADATA,sha256=DU2mPOZHp4d0godVnK6SppjMuQTIWxXfkSxMrFEkiOg,7171
114
- boltz_vsynthes-1.0.45.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
115
- boltz_vsynthes-1.0.45.dist-info/entry_points.txt,sha256=R_G5TQWoiTDF3a2n7WQfpMLGufFd1lm5tZXVNaczlss,143
116
- boltz_vsynthes-1.0.45.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
117
- boltz_vsynthes-1.0.45.dist-info/RECORD,,
111
+ boltz/utils/yaml_generator.py,sha256=ermWIG-BE6nNWHFvpEwpk92N9J-YATpGXZGLvD1I2oQ,4012
112
+ boltz_vsynthes-1.0.46.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
113
+ boltz_vsynthes-1.0.46.dist-info/METADATA,sha256=DEjQZFpiD80zafqQi02e32KXYoNg4_rilARUC5iBhvE,7171
114
+ boltz_vsynthes-1.0.46.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
115
+ boltz_vsynthes-1.0.46.dist-info/entry_points.txt,sha256=R_G5TQWoiTDF3a2n7WQfpMLGufFd1lm5tZXVNaczlss,143
116
+ boltz_vsynthes-1.0.46.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
117
+ boltz_vsynthes-1.0.46.dist-info/RECORD,,