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 identifierDefault: molid Data Handling (string) : Desired handling of data on the input moleculesDefault: keepChoices: keep, clear, any, all Strip salts (boolean) : Whether to strip salts from the input structuresDefault: False Strip stereochemistry (boolean) : Whether to strip stereochemistry from the input structuresDefault: 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 identifierDefault: 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 upDefault: 0 Finalize MMP Index (boolean) : Whether to finalize the index file or allow it to have additional molecules added at some later timeDefault: True Output MMP Index (file_out) : Orion file resource for the output MMP index file