MMP Molecule IndexerΒΆ

This Floe is intended to provide the capability to index a user-provided set of structures for use in the Generative Design Floes for the Matched Molecular Pair (MMP) method.

The input to the Floe is a (File) input and a (File) output is generated. When uploading a structure set for indexing, use the Advanced options in the upload process to suppress ETL (especially for large input structure sets). Large datasets are in the <1M range - larger datasets are not recommended at this time.

Once an MMP index has been created, there is another Floe to extract the desired MMP transformations to use in the Generative Design Floe.

Extra Required Parameters

  • Sequence id (Field Type: Int) : Field containing the input molecule sequence identifier
    Default: molid
  • Data Handling (string) : Desired handling of data on the input molecules
    Default: keep
    Choices: keep, clear, any, all
  • Strip salts (boolean) : Whether to strip salts from the input structures
    Default: False
  • Strip stereochemistry (boolean) : Whether to strip stereochemistry from the input structures
    Default: False
  • Input File (file_in) : Orion file resource containing the molecules to be indexed
  • Sequence Id (Field Type: Int) : Field containing the input molecule sequence identifier
    Default: molid
  • Checkpoint the MMP Index File (integer) : Checkpointing allows intermediate index files to be recovered, but adds overhead for multiple file resources that need to be cleaned up
    Default: 0
  • Finalize MMP Index (boolean) : Whether to finalize the index file or allow it to have additional molecules added at some later time
    Default: True
  • Output MMP Index (file_out) : Orion file resource for the output MMP index file