MMP Transform ExtractorΒΆ

This is the final step of indexing a custom dataset for the Matched Molecular Pair (MMP) method of the Generative Design Floe.

The input is the index (File) generated from MMP indexing Floe. For the transformation extraction, indicate the desired chemistry context for the extracted transforms. The more chemistry context you request, the more targeted the chemistry transformation will be in the generated analogs. Typically separate extraction runs would be performed for each of the desired transformation chemical contexts, with the output stored in the same output collection and then selected during the transformation application activities.

For a ~1M structure index, each run of the Floe extraction run can take approximately 1 hour, and much less for smaller index sets.

Extra Required Parameters

  • Transform Data Tag (Field Type: String) : Tag name for the rxn transformation smiles returned
    Default: xform_smi
  • MMP Index (file_in) : The MMP index file to load
  • Transform Collection (string) : Name of the output collection