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Re: ChemAxon plugin [message #1517 is a reply to message #1515]

Tue, 22 February 2022 22:03

nbehrnd
Messages: 211
Registered: June 2019

Senior Member

Dear Tim,

re your second question, as outlined by the documentation,[1] clogD requires /both/ input by clogP (DataWarrior) .and. pKa (ChemAxxon). A subsequent page[2] briefly describes 5k+ experimentally recorded data were used to train the model used for clogP, as well as showing the correlation plot for 5k+ of other (non training) data.

Norwid

[1] https://openmolecules.org/help/chemistry.html#MolecularPrope rties
[2] https://openmolecules.org/properties/properties.html

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[Message index]

		ChemAxon plugin By: Christophe on Thu, 03 February 2022 12:19
		Re: ChemAxon plugin By: thomas on Thu, 10 February 2022 10:08
		Re: ChemAxon plugin By: timritchie on Mon, 21 February 2022 13:16
		Re: ChemAxon plugin By: timritchie on Mon, 21 February 2022 13:19
		Re: ChemAxon plugin By: nbehrnd on Tue, 22 February 2022 22:03
		Re: ChemAxon plugin By: Christophe on Tue, 01 March 2022 13:00
		Re: ChemAxon plugin By: thomas on Fri, 04 March 2022 19:49
		Re: ChemAxon plugin By: timritchie on Thu, 17 March 2022 11:41
		Re: ChemAxon plugin By: timritchie on Fri, 18 March 2022 16:56
		Re: ChemAxon plugin By: timritchie on Sat, 19 March 2022 09:57
		Re: ChemAxon plugin By: mlmiranda on Mon, 28 March 2022 18:14
		Re: ChemAxon plugin By: Christophe on Wed, 30 March 2022 10:23
		Re: ChemAxon plugin By: thomas on Mon, 27 June 2022 12:02
		Re: ChemAxon plugin By: Flammable on Thu, 01 December 2022 16:01
		Re: ChemAxon plugin By: thomas on Thu, 01 December 2022 20:06

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