IconRun PyMOL 1-2 

[Version: 6.8 Requires: Maestro, PyMOL Keywords: PyMOL, visualization]

IconLoop over parameters 

Dock the same set of ligands with several sets of docking parameters and compare the number of top scoring poses. [Requires: Glide]

IconUnpivot 

Use a loop to unpivot the data. See also the Similarity search workflow example where the Unpivot node is used instead. See also the Cheminformatics > […]

IconQM descriptors 

It generates a series of jobs and harvests molecular (including Dipole Moment, HOMO/LUMO, isodensity surface contributions, Internal energy, energy […]

IconRandom forest 

Random forest in LiveDesign Property prediction with a Random forest QSAR model. The workflow is exported as Computational model in […]

IconLiveDesign 1-3 

Structures and properties are retrieved from LiveDesign. New properties are added to an existing Live report. [Products: LiveDesign]

IconLiveDesign 1-2 

Structures and properties are retrieved from Live Design. New properties are added to an existing Live report. [Products: Live Design]

IconUnique molecule titles 

Ensure unique molecule titles (using the KNIME RowID or the Schrödinger dedicated node). This is useful in the context of Canvas. [Requires: Maestro, Canvas]

IconRelated PDB structures 

Related PDB structures PDB structures containing ligands similar to each LiveReport structures are listed. The PDB structure with the most similar ligand […]