OEGetCachedSelfShapeΒΆ

float OEGetCachedSelfShape(const OEChem::OEConfBase &conf,
                           unsigned int radiiApprox = OEOverlapRadii::Carbon,
                           float cradius = 1.7f)
float OEGetCachedSelfShape(const OEChem::OEMolBase &mol,
                           unsigned int radiiApprox = OEOverlapRadii::Carbon,
                           float cradius = 1.7f)

Return the value of cached self shape on the molecule or conformer. The value for radii approximation and cradius need to match those used to set this value initially. This function doesn’t work for OEMCMolBase directly, so call it on each individual conformer. Returns 0.0 if there is no cached value. Use OEHasCachedSelfShape to determine if a real value is attached.