IconRun PyMOL 1-2 

Display structure in PyMOL. Run PyMOL commands and save the modified structures. Raytrace views and save the images. [Requires: Maestro, PyMOL] […]

IconGroup looper 

Illustrate how to iterate over structures in the input table with two different looper implementations. Extract the second lowest energy conformer of each […]

IconRun PyMOL 1 

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

IconCocrystallized ligand redocking 1 

Extract ligands from a set of PDB protein-ligand complexes. The complexes are then prepared and a Glide grid is generated. Finally, the cocrystallized […]

IconPython script 1 

The Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and measure distances between […]

IconConformer cluster 

Cluster conformers based on Cartesian or torsional RMSD. [Requires: Maestro, ConfGen]

IconMCSS 1 

Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this […]

IconSemiempirical 

Run semi-empirical NDDO quantum chemical optimization and generate surface properties [Requires: Maestro, LigPrep]

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]