Cost EstimateΒΆ

This Floe estimates time and cost of various steps in the Crystal Structure Prediction

(CSP) protocol. Input can contain multiple molecules. Various heuristics are used to obtain approximate estimates of time and cost of each stage in the CSP protocol.

Promoted Parameters

  • omega_rmsd_threshold (decimal) : RMSD threshold for conformer duplicate removal
    Default: 0.5 Max: 5.0
  • out (dataset_out) : Output Dataset containing results of cost estimate calculations.
    Default: csp_cost_estimates
  • in (data_source) : Dataset containing input molecules.