R-group Decomposition Functions

    R-group decomposition is a special substructure search, which can be used to find a central structure (scaffold) and identify its ligands at certain attachment positions.

    The query molecule consists of the scaffold and ligand attachment points represented by R-groups. These R-groups are simple R-group atoms without R-group definitions in most cases.

    An R-group query is defined when the list of chemical functional groups for R-group nodes is defined, otherwise, it is undefined. For more information about the R-group decomposition search, see JChem Base User's Guide.

    JCRGroupDecompositionQueryStructure

    Returns the query structure of the specified R-group decomposition process.

    Function argument:

    • Query

    JCRGroupDecompositionLigandStructure

    Returns the ligand structure of the specified R-group decomposition process.

    Function arguments:

    • Target

    • Query

    • RGroupindex

    • AttachmentSymbol (displays ligand-scaffold attachment points)

    JCRGroupDecompositionRStructure

    Returns the structure of a selected R-group.

    Function arguments:

    • Query

    • RGroupindex

    JCRGroupDecompositionTargetStructure

    Returns the target structure highlighting the matching substructures in it.

    Function arguments:

    • Target

    • Query

    JCRGroupDefinitionStructure

    Returns the structure of a selected R-group.

    Function arguments:

    • Molecule

    • RGroup

    • Index