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Re: Flexophore [message #538 is a reply to message #537]

Wed, 17 April 2019 20:05

thomas
Messages: 741
Registered: June 2014

Senior Member

no you cannot, because the flexophore is not a vector. It is a much more complex descriptor: a complete graph of all interaction points, where nodes consist of force field atom types and edges are the distance histogram over a set of representative conformers. A PCA needs many numerical dimensions as input.

Thomas

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[Message index]

		Flexophore By: sansun on Wed, 17 April 2019 09:08
		Re: Flexophore By: thomas on Wed, 17 April 2019 20:05

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