openmolecules.org Forum: Cheminformatics

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

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

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

Tue, 12 May 2020 11:51

thomas
Messages: 744
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

[Message index]

		Aromatic Amines By: sansun on Sun, 10 May 2020 05:55
		Re: Aromatic Amines By: thomas on Tue, 12 May 2020 11:51
		Re: Aromatic Amines By: sansun on Wed, 13 May 2020 15:03

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: Mon Mar 30 01:36:06 CEST 2026

Total time taken to generate the page: 0.00709 seconds