Package rdkit :: Package ML :: Package Scoring :: Module Scoring
[hide private]
[frames] | no frames]

Module Scoring

source code


$Id$

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

Functions [hide private]
 
CalcROC(scores, col)
Determines a ROC curve
source code
 
CalcAUC(scores, col)
Determines the area under the ROC curve
source code
 
_RIEHelper(scores, col, alpha) source code
 
CalcRIE(scores, col, alpha)
RIE original definded here: Sheridan, R.P., Singh, S.B., Fluder, E.M.
source code
 
CalcBEDROC(scores, col, alpha)
BEDROC original defined here: Truchon, J.
source code
 
CalcEnrichment(scores, col, fractions)
Determines the enrichment factor for a set of fractions
source code
Variables [hide private]
  __package__ = 'rdkit.ML.Scoring'

Imports: math


Function Details [hide private]

CalcRIE(scores, col, alpha)

source code 
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).

CalcBEDROC(scores, col, alpha)

source code 
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).