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@t-young31 t-young31 released this 19 May 19:27
· 152 commits to master since this release
v1.0.4
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Learn about vigilant mode.

Bugfix release

  • Tweaks repulsion parameters in minimisation to build fused rings
  • Enables SMILES parsing with "X(...)1" branching
  • Fixes spin multiplicity for odd numbers of hydrogens
  • Improves ring closure 3D build
  • Fixes incorrect implicit valency for aromatic heteroatoms
  • Improves metal finding in SMILES strings with regex
  • Corrects atom type for sp2 group 16 elements
  • Fixes dihedral rotation with atoms not close to any other
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