openmolecules.org Forum: Cheminformatics » Optional automatic protonation feature of Nitrogen in DW using EL

Home » DataWarrior » Cheminformatics » Optional automatic protonation feature of Nitrogen in DW using EL

Wed, 01 February 2023 01:04

thomas
Messages: 715
Registered: June 2014

Senior Member

An option to skip (de-)protonation for docking fitness in evolutionary libraries will be in the next dev version...

		Optional automatic protonation feature of Nitrogen in DW using EL By: Jo W on Mon, 30 January 2023 13:59
		Re: Optional automatic protonation feature of Nitrogen in DW using EL By: thomas on Wed, 01 February 2023 01:04
		Re: Optional automatic protonation feature of Nitrogen in DW using EL By: Jo W on Wed, 01 February 2023 16:23
		Re: Optional automatic protonation feature of Nitrogen in DW using EL By: thomas on Thu, 02 February 2023 12:03
		Re: Optional automatic protonation feature of Nitrogen in DW using EL By: thomas on Tue, 07 February 2023 16:09
		Re: Optional automatic protonation feature of Nitrogen in DW using EL By: Jo W on Thu, 09 February 2023 00:14
		Re: Optional automatic protonation feature of Nitrogen in DW using EL By: thomas on Thu, 09 February 2023 22:00

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