rdkit.ML.Scoring.Scoring

Package rdkit :: Package ML :: Package Scoring :: Module Scoring |
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# 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).