prepare ligand

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prepare ligand

Postby pharma24 » Mon Dec 22, 2014 4:23 pm

hello
i have a problem when i want to prepare ligand for docking. when i click on make ligand, C=NH changes to C-NH2. what should i do to prevent this problem occured??
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pharma24
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Re: prepare ligand

Postby sargis » Wed Dec 24, 2014 2:04 am

Hello,

PyRx adds polar hydrogens when you click on make ligand. You can modify this using Edit->Preferences->AutoDock->Ligand Preparation and uncheck Hydrogens next to Types(s) of repairs to make.
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