openmolecules.org Forum: Bug Reports » Incorrect dearomatization of indazole structures

Home » DataWarrior » Bug Reports » Incorrect dearomatization of indazole structures (DataWarrior auto dearomatization of SDF indazole structures results in incorrect kekule form structures)

Show: Today's Messages :: Polls :: Message Navigator

Incorrect dearomatization of indazole structures [message #1444]

Tue, 30 November 2021 11:48

Andrievs
Messages: 1
Registered: November 2021

Junior Member

I am having issues with SD files where the structure is an indazole superstructure.
I have attached a SD-file as examples with 3 structures.

The problem is that during the dearomatization process DataWarrior incorrectly places the double bonds resulting in a formation of s stereocenter.

See attached image for visual differences.
/forum/index.php?t=getfile&id=482&private=0

/forum/index.php?t=getfile&id=482&private=0

Is there a way to have the dearomatization be done correctly with out using additional software?

P.s. I am using DataWarrior version 5.5.0

Sincerely, Andrievs

Attachment: indazole_aromatized.sdf
(Size: 3.54KB, Downloaded 317 times)
Attachment: DataWarrior.png
(Size: 18.25KB, Downloaded 393 times)

Report message to a moderator

[Message index]

		Incorrect dearomatization of indazole structures By: Andrievs on Tue, 30 November 2021 11:48
		Re: Incorrect dearomatization of indazole structures By: thomas on Tue, 30 November 2021 14:53

Previous Topic:	Choosing X-Y Axes in 2D Views
Next Topic:	get similar molecules from Chembl active

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Apr 19 13:34:19 CEST 2025

Total time taken to generate the page: 0.00685 seconds