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
Description
- 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)