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Combinatorial Library Generation

A variety of tools for Chemical Enumeration, Decomposition by R-Group (Markush).

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  • Generate focused compound libraries.
  • Create or modify a Markush structure.
  • Enumerate on-the-fly a new chemical database by adding chemical groups to defined R groups on a scaffold.
  • Decompose a database into fragments.
  • Enumerate by reaction.
  • Calculate Maximum Common Substructure.
  • R Group Decomposition from Clustering Node.

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