OECalculateETComboBeliefΒΆ

float OECalculateComboBelief(float tanimotoCombo)
float OECalculateETComboBelief(float etCombo)

This pair of functions is based on [Muchmore-2008]. In that paper, the scores assessed for ROCS were the historic ‘color score’, in which the color was not normalized by self score, resulting in bias toward highly colored molecules. All recent versions of OEShape and ROCS use Tanimoto combo for ranking which is the sum of a shape Tanimoto and a color Tanimoto. The belief curve in OECalculateComboBelief is based on fitting of the data described in [Muchmore-2008] to ROCS Tanimoto combo scores [PC-Brown]. EON results are ranked on the ET combo score, which is a sum of a shape Tanimoto and an electrostatic Tanimoto. The belief curve in OECalculateETComboBelief is based on fitting of the data described in [Muchmore-2008] to ET combo scores [PC-Muchmore].

Warning

For use with other OpenEye toolkits, the full scores with range (0,2) should be passed into these functions.