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OEShapeSimFuncTypeΒΆ

This namespace is used to set which similarity function, ‘Tanimoto’ or ‘Tversky’, OEShapeDatabase objects use to score search results. The default option is OEShapeSimFuncType.Tanimoto. Tversky scoring is set using the OEShapeDatabaseOptions.SetSimFunc member function of OEShapeDatabaseOptions.

Note

Tanimoto and Tversky scoring options are mutually exclusive therefore, whichever function was previously selected before performing a search will be the one used to calculate the subsequent score. If no function is set the default function is used.

Default

Set OEShapeDatabaseOptions to instruct OEShapeDatabaseScore to calculate scores for search results using the tanimoto similarity function. See OEShapeSimFuncType.Tanimoto for more details on usage.

Tanimoto

Set OEShapeDatabaseOptions to instruct OEShapeDatabaseScore to calculate scores for search results using the tanimoto similarity function. To retrieve the “shape” tanimoto score use either OEShapeDatabaseScore.GetShapeTanimoto or OEShapeDatabaseScore.GetShapeScore. To retrieve the “color” tanimoto score use either OEShapeDatabaseScore.GetColorTanimoto or OEShapeDatabaseScore.GetColorScore. To retrieve the combined “shape” and “color” tanimoto scores use either OEShapeDatabaseScore.GetTanimotoCombo or OEShapeDatabaseScore.GetScore.

Tversky

Set OEShapeDatabaseOptions to instruct OEShapeDatabaseScore to calculate scores for search results using the tversky similarity function. To retrieve the “shape” tversky score use either OEShapeDatabaseScore.GetShapeTversky or OEShapeDatabaseScore.GetShapeScore. To retrieve the “color” tversky score use either OEShapeDatabaseScore.GetColorTversky or OEShapeDatabaseScore.GetColorScore. To retrieve the combined “shape” and “color” tversky scores use either OEShapeDatabaseScore.GetTverskyCombo or OEShapeDatabaseScore.GetScore.

Warning

If using the OEShapeDatabaseScore.GetColorScore, OEShapeDatabaseScore.GetShapeScore or OEShapeDatabaseScore.GetScore methods to retrieve scores it is advised that the OEShapeDatabaseOptions.GetSimFunc method is used to determine which similarity function the scores were calculated with.

Note

See OEShapeDatabaseType for details of how to set OEShapeDatabaseOptions to store only “shape” scores or both “shape” and “color” scores.

Warning

Color-only functionality is currently not supported.

See Molecular Shape section in the Shape TK theory documentation for a description of the Tanimoto and Tversky similarity functions.