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Re: HBD/HBA [message #1874 is a reply to message #1866]

Sat, 18 March 2023 17:25

thomas
Messages: 731
Registered: June 2014

Senior Member

Admittedly, DataWarrior's (or RDkit's) simple approach of calculating HBA/HBD do not really reflect the reality in some cases. They just use the method applied in Lipinsky's 'rule of five' paper. This way DataWarrior's calculated HBA/HBD values can directly be used in the 'rule of five' context.

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[Message index]

		HBD/HBA By: chemsandra on Fri, 08 April 2022 15:13
		Re: HBD/HBA By: thomas on Fri, 13 May 2022 18:06
		Re: HBD/HBA By: P_Fitz on Mon, 06 March 2023 20:59
		Re: HBD/HBA By: nbehrnd on Mon, 06 March 2023 23:28
		Re: HBD/HBA By: zhentg on Tue, 07 March 2023 09:25
		Re: HBD/HBA By: thomas on Sat, 18 March 2023 17:25

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