Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add amino acids to the library #5264

Closed
ljubica-milovic opened this issue Aug 8, 2024 · 3 comments · Fixed by #5305 or #5385
Closed

Add amino acids to the library #5264

ljubica-milovic opened this issue Aug 8, 2024 · 3 comments · Fixed by #5305 or #5385
Assignees
@KristinaKasyanovskaya
Labels
feature request Monomer Library
Milestone
Ketcher 2.25.0-rc.1

Comments

@ljubica-milovic
Copy link
Collaborator

ljubica-milovic commented Aug 8, 2024 •
edited
Loading

Name Symbol Natural analogue Structure Leaving group (attachment atom-leaving group atom)
N-Methyl-Pyrrolysine meO O N-Methyl-Pyrrolysine.zip R1=H (0-4), R2=OH (2-3)
N-Methyl-Proline meP P N-Methyl-Proline.zip R2=OH (0-1)
N-Methyl-Selenocysteine meU U N-Methyl-Selenocysteine.zip R1=H (0-4), R2=OH (2-3), R3=H (8-9)
@KristinaKasyanovskaya KristinaKasyanovskaya self-assigned this Aug 14, 2024
Closed
10 tasks
@KristinaKasyanovskaya KristinaKasyanovskaya linked a pull request Aug 15, 2024 that will close this issue
#5264 - Add amino acids to the library #5295
Closed
10 tasks
Merged
10 tasks
svvald pushed a commit that referenced this issue Aug 20, 2024
@KristinaKasyanovskaya
#5264 - Add amino acids to the library (#5305)
f09deeb 
* feat: add amino acids

* update test

* feat: change monomer templates for N-Methyl-Proline, N-Methyl-Selenocysteine, and N-Methyl-Pyrrolysine: updated leaving group attachments and standardized structure definitions

* feat: update attachment Points
@rrodionov91 rrodionov91 linked a pull request Aug 21, 2024 that will close this issue
#5264 - Add amino acids to the library #5305
Merged
10 tasks
@Zhirnoff
Copy link
Collaborator

Zhirnoff commented Aug 27, 2024 •
edited
Loading

I noticed that the N-Methyl-Proline has been added to the amino acids library, but it seems that the leaving group is assigned to R1. However, based on the ticket, the leaving group should actually be R2.
2024-08-27_18h16_26
2024-08-27_18h17_26

@Zhirnoff Zhirnoff reopened this Aug 27, 2024
Merged
9 tasks
@KristinaKasyanovskaya
Copy link
Collaborator

I noticed that the N-Methyl-Proline has been added to the amino acids library, but it seems that the leaving group is assigned to R1. However, based on the ticket, the leaving group should actually be R2. 2024-08-27_18h16_26 2024-08-27_18h17_26

Fixed => #5385

@rrodionov91 rrodionov91 linked a pull request Aug 30, 2024 that will close this issue
#5264 - Add amino acids to the library #5385
Merged
9 tasks
@Zhirnoff
Copy link
Collaborator

Zhirnoff commented Sep 4, 2024

Tested.
2024-09-04_11h44_06
2024-09-04_11h44_12
2024-09-04_11h44_17

Desktop:

  • OS: Windows 11
  • Browser Chrome
  • Version 128.0.6613.120 (Official Build) (64-bit)

Ketcher version
[Version 2.25.0-rc.1]
Indigo version
[Version 1.24.0-rc.1]

Guch1g0v pushed a commit that referenced this issue Oct 17, 2024
@KristinaKasyanovskaya @Guch1g0v
#5264 - Add amino acids to the library (#5305)
a129b97 
* feat: add amino acids

* update test

* feat: change monomer templates for N-Methyl-Proline, N-Methyl-Selenocysteine, and N-Methyl-Pyrrolysine: updated leaving group attachments and standardized structure definitions

* feat: update attachment Points
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@KristinaKasyanovskaya KristinaKasyanovskaya

Labels
feature request Monomer Library
Projects
None yet
Milestone
Ketcher 2.25.0-rc.1
4 participants
@rrodionov91 @Zhirnoff @ljubica-milovic @KristinaKasyanovskaya