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Terminal conjugated bonds in distance geometry checks#63

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maabuu merged 2 commits intomaabuu:mainfrom
chmnk:dg-conjugated-bonds
Apr 16, 2025
Merged

Terminal conjugated bonds in distance geometry checks#63
maabuu merged 2 commits intomaabuu:mainfrom
chmnk:dg-conjugated-bonds

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@chmnk chmnk commented Apr 14, 2025

A follow-up of #62, inspired by what we have in https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/MolAlign/AlignMolecules.cpp#L27

Changes the distance geometry check for some terminal conjugated bonds:

  • gets the bonds from a SMARTS match to a conjugated bond template
  • since to my understanding, the conjugated bonds are usually between a single/double, it groups all those bonds by atom types
  • for each set of atom types (C--O, N--O), the lower/higher bound will be the minimum/maximum of the lower/higher bounds with this atom type.

@maabuu maabuu merged commit 96cb955 into maabuu:main Apr 16, 2025
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2 participants