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

Thu, 19 August 2021 21:23

thomas
Messages: 715
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

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[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

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