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Group looper

Group Looper

Illustrate how to iterate over structures in the input table with two different looper implementations. Extract the second lowest energy conformer of each molecule after a conformational search.

Group Looper: Illustrate how to iterate over structures in the input table with two different looper implementations. Extract the second lowest energy conformer of each molecule after a conformational search. Add chunk index is requiredwhen the output doesn't contain the same number of rows as the inputOnly the second structure Shape similarityOnly the second structure%file%%file%Sets of conformers grouped in one cellSeveral queries%file%LigPrepped structures to screen%file%Using elementParallelChunk Start Parallel Chunk End Chunk Loop Start Ungroup MAE Row Filter Loop End Table Viewer Ungroup MAE Table Viewer Extract Properties ParallelChunk Start Parallel Chunk End Row Filter Ungroup MAE Table Viewer Molecule Writer(from MAE) Molecule Writer(from MAE) Table Reader Molecule Reader(to MAE) Molecule Reader(to MAE) Shape Screening Group Looper: Illustrate how to iterate over structures in the input table with two different looper implementations. Extract the second lowest energy conformer of each molecule after a conformational search. Add chunk index is requiredwhen the output doesn't contain the same number of rows as the inputOnly the second structure Shape similarityOnly the second structure%file%%file%Sets of conformers grouped in one cellSeveral queries%file%LigPrepped structures to screen%file%Using elementParallelChunk Start Parallel Chunk End Chunk Loop Start Ungroup MAE Row Filter Loop End Table Viewer Ungroup MAE Table Viewer Extract Properties ParallelChunk Start Parallel Chunk End Row Filter Ungroup MAE Table Viewer Molecule Writer(from MAE) Molecule Writer(from MAE) Table Reader Molecule Reader(to MAE) Molecule Reader(to MAE) Shape Screening

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