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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

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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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