openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » Aromatic Amines (How is it counted)

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

Aromatic Amines [message #890]

Sun, 10 May 2020 05:55

sansun
Messages: 50
Registered: April 2019

Member

I was wondering how DW calculates 'Aromatic Amines' property.
In the attached file, top structures shows 4 Aromatic amines, that I understand.
However, the bottom structure mentions only 2. I thought it should be 3.

index.php?t=getfile&id=183&private=0

Attachment: Aromatic amines.png
(Size: 283.02KB, Downloaded 1784 times)

Report message to a moderator

Re: Aromatic Amines [message #900 is a reply to message #890]

Tue, 12 May 2020 11:51

thomas
Messages: 747
Registered: June 2014

Senior Member

Thank you for pointing this out. You are, of course, right that the number of aromatic amine atoms should be three.
I have checked the source code and atom 1 was not counted as amine, because it has a negative neighbour.
In this case one could even argue that the nitrogen has no basicity left, but finally it is an amine even if not basic.
I have changed the logic of the source code. It will be fixed in the next updates.

Report message to a moderator

Re: Aromatic Amines [message #904 is a reply to message #900]

Wed, 13 May 2020 15:03

sansun
Messages: 50
Registered: April 2019

Member

Great! thanks for the clarification.

Report message to a moderator

Previous Topic:	Suggested addition: mirror access to Tautobase.dwar
Next Topic:	p value in box plots

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Nov 01 16:57:19 CET 2026

Total time taken to generate the page: 0.00533 seconds