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Handle covalent bond leaving atoms #234

Merged
merged 23 commits into from
Dec 10, 2024
Merged

Handle covalent bond leaving atoms #234

merged 23 commits into from
Dec 10, 2024

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wukevin
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@wukevin wukevin commented Dec 9, 2024

Description

  • Try to automatically remove OH groups that leave upon bond formation.
  • Correctly make glycosidic bonds between O and C instead of C-C
  • Update examples to use correct bond ordering information (previously was reversed due to an error).

Motivation

Chaining together sugar rings and forming bonds frequently requires removing bonds from the reference conformer. This tries to handle this logic under select cases (see updated README.md for cases). Fixes #225

Test plan

Added unit tests, checked 1AC5 example from fasta input is atomwise identical to the reference structure with the same atoms dropped out.

@wukevin wukevin requested review from arogozhnikov and jackdent and removed request for arogozhnikov December 9, 2024 23:27
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@wukevin wukevin merged commit 91adda8 into main Dec 10, 2024
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@wukevin wukevin deleted the kevin/glycan-atoms branch December 10, 2024 01:15
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Extra OH group on N linked NAG
2 participants