Article ID: 196 - Last Modified: December 4, 2010
I run QikProp on my molecular input, but receive an odd error message, "Reactive FG: heteroatom in 3-ring", when there is no such functional group. What does this mean?
Most likely, this indicates that the structural input has not been adequately prepared. QikProp requires all-atom, 3D structures with chemically reasonable geometry.
If the structures are already 3D with hydrogens, try a MacroModel multiple minimization on the input. If the input is 2D or otherwise needs preprocessing, use LigPrep to prepare the structures for QikProp.
Keywords: LigPrep, QikProp, 3D structures, MacroModel
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