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Process many files in batch mode anf calculate the diversity between two databases using clustering and PCA. This is a prototype for a function to write a POV-Ray scene from a MOE session. Export of POV-Ray files is likely to be a new feature for the 2008 release of MOE using code from the R&D group at CCG. Define template allows a common substructure to be entered based on atoms in the main MOE window. To use this, click Define Template, then either build the scaffold using the Builder or simply click a molecule to toggle it into MOE. Select the scaffold atoms. Click Load in the "Define Template" window. Adjust the depiction (rotation or X/Y flip) and click Apply. A major problems in energy minimization of the raw PDB files is the lack of hydrogen atoms in the crystallographic coordinates. PostDock is a new visualization tool for the analysis. Comparison of molecular docking results. It processes a docking database and displays an interactive pseudo-3D snapshot of multiple ligand docking poses such that their docking energies and docking poses are visually encoded for rapid visual assessment. The docking energies are represented by a transparency scale whereas the docking poses are encoded by a color scale. The submission includes postdock.svl, a user manual, as well as a reprint of the publication. Load a view in MOE which has the surfaces, atoms and bonds displayed as you want in the output. If you want backbone representations, then use $MOE/sample/cartoon.svl. The application is not sensitive to changes in the database (e.g. creating or deleting fields or entries); making such changes is liable to result in the application crashing. Please send any bug reports or feature requests to Set Data Fields allows the user to choose a set of data fields to be shown as text. Also a numeric field can be shown as a colour-coded square; use the Activity Indicator drop down menu to select the field.

This makes it fairly easy to step through a function executing one line at a time. Bond two selected atoms. Reparent them into one chain. Type MDB_Mining[] in the command line of database viewer. RestoreSelection is an SVL function keeps a record of the last 16 changes to the atom selections in the main MOE window. It is a standard function in the MOE distribution and is documented. It is also available from the MOE