openmolecules.org Forum: Functionality » Skelspheres descriptor

Home » DataWarrior » Functionality » Skelspheres descriptor (Skelspheres descriptor)

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

Skelspheres descriptor [message #1527]

Fri, 04 March 2022 14:23

ECG93
Messages: 1
Registered: March 2022

Junior Member

It is reported that Skelspheres considers stereochemistry, but how much is the threedimensionality considered? For example when dealing with a library of molecules with high sp3 fraction.

Probably flexophore descriptor would be more appropriate for "Analyse similarity cliffs", but for PCA Skelspheres can't be used as it is not a vector.

Report message to a moderator

[Message index]

		Skelspheres descriptor By: ECG93 on Fri, 04 March 2022 14:23
		Re: Skelspheres descriptor By: thomas on Sat, 02 April 2022 17:15

Previous Topic:	Chemistry in 3D
Next Topic:	what parameters shall be used to create t-SNE or PCA visualization in Data Warrior

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Sep 20 12:29:27 CEST 2026

Total time taken to generate the page: 0.00474 seconds