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Output column structure

Output Column Structure Options Philosophy

Illustrate the Output column structure options (output only, input plus output, and output replaces input). The workflow also demonstrates a potential workaround for nodes that don't have the output column structure options yet.

[Requires: MacroModel, Glide]

Output Column Structure Options Philosophy: Illustrate the Output column structure options (output only, input plus output, and output replaces input). The workflow also demonstrates a potential workaround for nodes that don't have the output columnstructure options yet.[Requires: MacroModel, Glide] Maestro-like behavior: only one structure column and all the properties generated The output conformations can easily be compared to the input ones (eg calculate the RMSD). To be used for instance if the input compound information won't be used downstream. These properties are still stored in the CTs and can be extracted againif necessary. Workaround for the couple of nodes where the output column structure options haven't been implementedOnly the output structuresInput structures, compound information and minimized output structuresCompound informationfor the table columns to keepNode that doesn´t have Output column structure optionsCompound information againMinimized structures and the compound informationInput compound information and minimized output structuresOutput replaces inputOutput onlyInput plus outputSet of ligands Table Viewer Table Viewer Extract Properties Set MAE Properties Premin Extract Properties Table Viewer Table Viewer MacroModelMinimization MacroModelMinimization MacroModelMinimization Molecule Reader(to MAE) Output Column Structure Options Philosophy: Illustrate the Output column structure options (output only, input plus output, and output replaces input). The workflow also demonstrates a potential workaround for nodes that don't have the output columnstructure options yet.[Requires: MacroModel, Glide] Maestro-like behavior: only one structure column and all the properties generated The output conformations can easily be compared to the input ones (eg calculate the RMSD). To be used for instance if the input compound information won't be used downstream. These properties are still stored in the CTs and can be extracted againif necessary. Workaround for the couple of nodes where the output column structure options haven't been implementedOnly the output structuresInput structures, compound information and minimized output structuresCompound informationfor the table columns to keepNode that doesn´t have Output column structure optionsCompound information againMinimized structures and the compound informationInput compound information and minimized output structuresOutput replaces inputOutput onlyInput plus outputSet of ligands Table Viewer Table Viewer Extract Properties Set MAE Properties Premin Extract Properties Table Viewer Table Viewer MacroModelMinimization MacroModelMinimization MacroModelMinimization Molecule Reader(to MAE)

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