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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.

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[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

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