Can I count the number of chiral centers in my collection of molecules? Can I filter on the number of chiral centers?

Yes, here are some possibilities.

• Use the LigFilter facility to filter by number of chiral centers. It is available from Maestro → Tools → Ligand Filtering. Property counts are not propagated to the Project Table. You can generate properties by using LigFilter from the command line with the "-addprops" option.
• Use the LigParse utility in structural analysis mode, using the "-j 3" option. The property "num chiral centers" will be generated. There is a LigParse GUI available from the Script Center. When you have generated the property, you can filter with Maestro. In addition, the propfilter utility can filter Maestro files based on existing properties.
  
  There is also a LigParse Knime node available. You will need a filter file, which should be as follows.
  
  ## Filtering using LigParse
  Num chiral centers >=0
  ## End
  
  Use the lines above as the "Criteria file" in the Knime LigParse node configuration. After executing the node, the results will have a property "Num chiral centers".
• From Schrodinger Suite 2010 on, the Python script Molecular Descriptors generates QikProp, Mopac, and topological descriptors, including the number of chiral centers. You can use this property for filtering.

Keywords: LigParse, Maestro, Python Script

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