openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » HBD/HBA

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

Re: HBD/HBA [message #1866 is a reply to message #1865]

Tue, 07 March 2023 09:25

zhentg
Messages: 32
Registered: March 2020

Member

Great that this topic is discussed.
We also found the HBA/HBD counts are different from those provided by PubChem(calculated by CACTVS).
Interestingly, RDkit HBA/HBD counts seems to be similar to DW.

It will be great if the CACTVS HBA/HBD count algrithm be adapted in DW.

Datawarrior is a good tool

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: Wed Aug 20 00:38:22 CEST 2025

Total time taken to generate the page: 0.06276 seconds