Package rdkit :: Package ML :: Package Scoring :: Module Scoring

Module Scoring


$Id$

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).