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Load/save hydrogen bonds from/to HELM, KET and MOL #2460

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ljubica-milovic opened this issue Oct 1, 2024 · 2 comments · Fixed by #2571
Closed

Load/save hydrogen bonds from/to HELM, KET and MOL #2460

ljubica-milovic opened this issue Oct 1, 2024 · 2 comments · Fixed by #2571
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@ljubica-milovic
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ljubica-milovic commented Oct 1, 2024

Background

Hydrogen bonds for macromolecules are a type of ambiguous connection (do not require attachment points). They can only be established between monomers (not between monomers and small molecules or between two small molecules).
Most formats do not support this type of bonds (for macromolecules), but HELM does, and KET should.

In the HELM specifications hydrogen bonds are referred to as "hydrogen pairings".

From HELM Standards Specification: Version 2.01, page 17:
The hydrogen pairings are defined as a special form of connection. It is not a bond between two atoms, but rather a set of hydrogen bonds between two monomers. Therefore, the representation uses the word ‘pair’ instead of the attachment point symbol ‘R#’.
Example: RNA1,CHEM1,21:pair‐1:pair

Requirements

  1. User should be able to import/export macromonomer structures who contain hydrogen bonds from/to HELM.
  2. Indigo should be able to convert KET files who contain macromolecules hydrogen bonds to/from HELM. (issue introducing H-bonds on the Ketcher side: #5403)
  3. Indigo should be able to convert KET files who contain macromolecules hydrogen bonds to/from MDL Molfile V3000.
@ljubica-milovic ljubica-milovic added this to the Indigo-1.26.0-rc.1 milestone Oct 1, 2024
@ljubica-milovic ljubica-milovic changed the title Load/save hydrogen bonds from/to HELM and KET Load/save hydrogen bonds from/to HELM, KET and MOL Oct 2, 2024
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Oct 22, 2024
AliaksandrDziarkach added a commit that referenced this issue Oct 22, 2024
AliaksandrDziarkach added a commit that referenced this issue Oct 22, 2024
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Oct 22, 2024 that will close this issue
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@AlexeyGirin
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@AlexeyGirin
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Verified.

  • Ketcher Version 2.27.0-rc.1 Build at 2024-11-05; 14:55:18
  • Indigo Toolkit Version 1.26.0-rc.1.0-g904d2d992-wasm32-wasm-clang-19.0.0
  • Chrome Version 130.0.6723.117 (Official Build) (64-bit)
  • Win10

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