Crystal RMSD Deduplication Floe

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Solution-based/Formulation

  • Role-based/Formulation Scientist

  • Product-based/Crystal Structure Prediction

  • Task-based/Crystal Structure Prediction


Crystal RMSD Deduplication Floe calculates the RMSD between pairs of crystals of a given

Dataset and removes any duplicates. Each record is assumed to contain a CIF file as a string. If an ‘IEFF Lattice Full Energy(kcal)’ field is present, an additional filtering process is performed where any structure with an energy above the minimum value (between all structures) is discarded.

Promoted Parameters

Title in user interface (promoted name)

  • Maximum cluster size for RMSD calculation (crystal_rmsd_N) type: integer: Number of molecules in the cluster to represent the crystal geometry.
    Default: 20
  • RMSD tolerance (crystal_rmsd_dedup_tolerance) type: decimal: RMSD tolerance for defining a duplicate. Please use values in the range 0.2…5.0A.
    Default: 0.5 , Min: 0.2, Max: 5.0
  • Crystal RMSD failures (failure) type: dataset_out: Failures of Crystal RMSD deduplication.
    Default: deduplication_failures
  • Input Crystal Structures (in) type: data_source: Input Dataset containing input cif files.
  • Output Dataset with Crystal RMSD comparisons. (out) type: dataset_out: Resulting Dataset containing Crystal RMSD deduplication information.
    Default: crystal_rmsd_deduplicated