openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » sp3 count

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

Re: sp3 count [message #1380 is a reply to message #1370]

Thu, 19 August 2021 21:23

thomas
Messages: 747
Registered: June 2014

Senior Member

Dear Mvamos,

DataWarrior considers C,N,O,P,S as potential sp3 atoms. In your case the 2 oxygen atoms are considered to be sp3 in addition to the 3 obvious carbon atoms. I agree that an ether-oxygen doesn't contribute much to the 3D-shape of a molecule, but the same is true for an (sp3) methyl group. It is a formal number. sp3 fraction in carbon atoms is simple and I will add it...

Thomas

Report message to a moderator

[Message index]

		sp3 count By: mvamos on Tue, 10 August 2021 00:22
		Re: sp3 count By: nbehrnd on Tue, 10 August 2021 22:24
		Re: sp3 count By: thomas on Thu, 19 August 2021 21:23
		Re: sp3 count By: thomas on Fri, 20 August 2021 12:05

Previous Topic:	Mean value in category function
Next Topic:	Integration with KNIME or Python

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Jul 25 16:26:52 CEST 2026

Total time taken to generate the page: 0.00622 seconds