openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » sp3 count

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

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

Attachment: test_case.zip
(Size: 140.57KB, Downloaded 457 times)

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: Sun Jun 01 03:01:28 CEST 2025

Total time taken to generate the page: 0.03365 seconds