ADL: prepare_ligand4py fails on quaternary nitrogen atoms

Bennion, Brian bennion1 at llnl.gov
Mon Dec 8 16:24:12 PST 2014


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Hello,

I am wondering if there is a way to help prepare_ligand4.py recognize and properly prepare ligands for docking when they contain a quaternary nitrogen in which two bonds are part of a 6 member ring.

Brian





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