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Re: sp3 count [message #1370 is a reply to message #1369]

Tue, 10 August 2021 22:24

nbehrnd
Messages: 233
Registered: June 2019

Senior Member

Dear mvamos,

based on the SMILES string generated by DW for this very structure, yet submitted to RDKit (2020.09.4) suggests different programs assign sp3-hybridization differently. In the case of RDKit, including fluorine [sic!], a total of 6.

Norwid

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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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