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Optional automatic protonation feature of Nitrogen in DW using EL [message #1824]

Mon, 30 January 2023 13:59

Jo W
Messages: 34
Registered: July 2021

Member

When creating docking scores in DW, you can select whether to protonate the ligand or not.
At the moment I am using this feature with nitrogen heterocyclic ligands.

However, when you use this feature with an EL based on docking scores, the program seems to automatically protonate the nitrogen in nitrogen-containing resulting ligands.

Is there any way to underdo this feature or at least have it as an option?
Many thanks in advance
Jon

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[Message index]

		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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