rdkit.ML.Scoring.Scoring module — The RDKit 2016.09.1 documentation

# rdkit.ML.Scoring.Scoring module

$Id$

Scoring - Calculate rank statistics

Created by Sereina Riniker, October 2012 after a file from Peter Gedeck, Greg Landrum

param scores: ordered list with descending similarity containing
  active/inactive information

param col: column index in scores where active/inactive information is stored param fractions: list of fractions at which the value shall be calculated param alpha: exponential weight

`rdkit.ML.Scoring.Scoring.` `CalcAUC`(scores, col)

  Determines the area under the ROC curve

`rdkit.ML.Scoring.Scoring.` `CalcBEDROC`(scores, col, alpha)

  BEDROC original defined here: Truchon, J. & Bayly, C.I. Evaluating Virtual Screening Methods: Good and Bad Metric for the “Early Recognition” Problem. J. Chem. Inf. Model. 47, 488-508 (2007).

`rdkit.ML.Scoring.Scoring.` `CalcEnrichment`(scores, col, fractions)

  Determines the enrichment factor for a set of fractions

`rdkit.ML.Scoring.Scoring.` `CalcRIE`(scores, col, alpha)

  RIE original definded here: Sheridan, R.P., Singh, S.B., Fluder, E.M. & Kearsley, S.K. Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches. J. Chem. Inf. Comp. Sci. 41, 1395-1406 (2001).

`rdkit.ML.Scoring.Scoring.` `CalcROC`(scores, col)

  Determines a ROC curve