I have a file of structures, and I would like to generate a subset of structures. What methods are available to me?

You can generate a random subset of structures by importing the file into Maestro, selecting entries in the Project Table and exporting the selected entries. Maestro supports random subsets as well as selection by property.

If you want to create a subset from the command line by selection of specific structures, you can use maesubset and sdsubset. and also with LigParse from the command line. To create a subset by filtering on a property, you can use ligfilter.

Using LigParse, you can select a representative subset based on criteria that you supply, or to match the qualities of the original, full pool of compounds.

Using Canvas (DBCS), you can generate a diverse subset based on fingerprints or properties.

Canvas can also perform clustering, and a representative structure from each cluster can be retrieved.

Keywords: subset, structures, Maestro, LigParse, ligfilter

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