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
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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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