Polymorph Filtering based on IEFF Energies (Part II’ of CSP Protocol: Filtering)

Filters IEFF Crystal Structures from a collection. This Floe is incorporated in the part II of CSP protocol with certain defaults with regards to filtering. Having it separate allows for custom re-filtering with specific Energy Window/maximum number of structures parameters.

Promoted Parameters

• failure (dataset_out) : Dataset containing records with failures.

  Default: failure
• unique_confs (dataset_out) : Resulting dataset with all unique conformers in top IEFF crystal structures after rigid packing.

  Default: unique_confs
• refilter_strain_field (Field Type: Float) : Strain Field

  Default: Psi4 Strain Energy (kcal/mol)
• crystal_filtering_energy_window (decimal) : Energy window for top IEFF geometries to keep.

  Default: 5.0
• top_structures (dataset_out) : Resulting dataset with all crystal structures within energy window of the global minimimum.

  Default: top_structures

Extra Required Parameters

• Input Collections (collection_source) : Collections to emit shards from
• Hit List Size (integer) : The desired size of the hit list.

  Default: 1 Min: 1
• Energy tag for global minimum (Field Type: Float) : Energy tag for lattice energy in order to find the global minimum.

  Default: IEFF Lattice Full Energy (kcal/mol)
• Switch (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ port

  Default: True
• Switch (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ port

  Default: True