openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » HBD/HBA

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

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

Sat, 18 March 2023 17:25

thomas
Messages: 729
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.

Report message to a moderator

[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

Previous Topic:	histograms 2D view
Next Topic:	name vs score 2D plot

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri Apr 18 17:02:42 CEST 2025

Total time taken to generate the page: 0.00665 seconds