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Introduce the creation of DNA antisense chains #6383

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ljubica-milovic opened this issue Jan 29, 2025 · 0 comments
Open

Introduce the creation of DNA antisense chains #6383

ljubica-milovic opened this issue Jan 29, 2025 · 0 comments
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Antisense Bucket: Antisense related issues Hydrogen bonds Bucket: Bugs related to Hydrogen bonds

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@ljubica-milovic
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ljubica-milovic commented Jan 29, 2025

Background

Currently only RNA antisense chains can be made automatically in Ketcher.

In the scope of this ticket logic for creating DNA strands, the identical as for creating RNA ones just with a different sugar and bases, will be introduced.

DNA antisense chain creation should be supported in all three macromolecules modes and can be executed either by choosing "Create DNA Antisense Strand" from the right-click drop-down menu after appropriate monomers are selected, or by clicking on a "Create DNA Antisense Strand" command from the main toolbar after appropriate monomers are selected.

Requirements

  1. All selection logic for creating DNA antisense strands is identical to creating RNA ones with the exclusions:

1.1. Every R1-R3 (base-sugar) connected sugar in the newly created antisense chain should be Deoxy-Ribose (symbol: dR).

1.2. Every "antisense base" should be created following the table bellow:

Sense base Antisense base
Adenine, and all other bases with natural analogue A T (thymine)
Cytosine, and all other bases with natural analogue C G (guanine)
Guanine, and all other bases with natural analogue G C (cytosine)
Thymine, and all other bases with natural analogue T A (adenine)
Uracil, and all other bases with natural analogue U A (adenine)
N (ambiguous DNA base) and N (ambiguous RNA base) N (ambiguous DNA base)
B (ambiguous DNA base) and B (ambiguous RNA base) V (ambiguous base)
D (ambiguous DNA base) and D (ambiguous RNA base) H (ambiguous DNA base)
H (ambiguous DNA base) and H (ambiguous RNA base) D (ambiguous DNA base)
K (ambiguous DNA base) and K (ambiguous RNA base) M (ambiguous base)
W (ambiguous DNA base) and W (ambiguous RNA base) W (ambiguous DNA base)
Y (ambiguous DNA base) and Y (ambiguous RNA base) R (ambiguous base)
M (ambiguous base) K (ambiguous DNA base)
R (ambiguous base) Y (ambiguous DNA base)
S (ambiguous base) S (ambiguous base)
V (ambiguous base) B (ambiguous DNA base)
  1. The previous option in the right-click drop-down menu "Create Antisense Strand" should be replaced with "Create RNA Antisense Strand" and all logic retained.

  2. Bellow the "Create RNA Antisense Strand" a new option should be added - "Create RNA Antisense Strand" - that will create the antisense chain following requirement 1.

@ljubica-milovic ljubica-milovic added Antisense Bucket: Antisense related issues draft Hydrogen bonds Bucket: Bugs related to Hydrogen bonds labels Jan 29, 2025
@ljubica-milovic ljubica-milovic added this to the Ketcher 3.2.0-rc.1 milestone Jan 29, 2025
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Antisense Bucket: Antisense related issues Hydrogen bonds Bucket: Bugs related to Hydrogen bonds
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