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