Rgroup Enumeration

When you use Rgroup enumeration to generate molecules, GTD selects fragments from each dataset and connects them to the core.

See Also
Reaction Enumeration
Creating and Running Experiments

The Rgroup enumeration generation method requires a core molecule (MOL file) with numbered R atoms specifying the attachment points, and sets of fragments (SD files) to connect to each attachment point. Each fragment must contain one R atom that specifies the position where the fragment is connected to the core molecule.

In the following example, the structure represents a core molecule with two attachment points, R1 and R2:

The set of fragments to be attached at positions R1 and R2 can include any structure that contains a single R atom. For example, for R1 you could specify small chains that include an R atom:

Then, for R2 you could specify single ring systems that include an R atom:

The Rgroup enumeration method then generates molecules by selecting fragments from each dataset stochastically and connecting them to the attachment points. For example: