openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » Acidic oxygen (Nitro group)

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

Acidic oxygen [message #1213]

Fri, 05 February 2021 06:30

sansun
Messages: 50
Registered: April 2019

Member

While calculating 'Acidic oxygen', DW considers nitro group oxygen as acidic.

Is there a way to avoid this?

Report message to a moderator

Re: Acidic oxygen [message #1214 is a reply to message #1213]

Fri, 05 February 2021 07:53

nbehrnd
Messages: 235
Registered: June 2019

Senior Member

If the NO2 group is going to be exempt from this count because formally there is one positive charge on N and one negative on O, N-oxides (like in pyridine N-oxide) could be considered by analogy, too.

Report message to a moderator

Re: Acidic oxygen [message #1216 is a reply to message #1213]

Fri, 05 February 2021 13:25

thomas
Messages: 741
Registered: June 2014

Senior Member

When I tried to verify, I could confirm with version 5.2.1, but found also that this bug is fixed in the current development version. You may either wait for an official new release, or you may replace your executable with the downloadable patch file(s). You find the links in the small print on the DataWarrior download page after clicking the 'Read and understood' checkbox.

Current version result:

index.php?t=getfile&id=304&private=0

Attachment: t.png
(Size: 22.56KB, Downloaded 761 times)

Report message to a moderator

Previous Topic:	Bring particular data forward in a graph
Next Topic:	Drug Likeness vs Drug Score

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Tue Dec 23 02:20:35 CET 2025

Total time taken to generate the page: 0.67078 seconds