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Optional automatic protonation feature of Nitrogen in DW using EL [message #1824] Mon, 30 January 2023 13:59 Go to previous message
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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