OESetCachedSelfShapeΒΆ

bool OESetCachedSelfShape(OEChem::OEMCMolBase &mcmol,
                          unsigned int radiiApprox = OEOverlapRadii::Carbon,
                          float cradius = 1.7f)
bool OESetCachedSelfShape(OEChem::OEMolBase &mol,
                          unsigned int radiiApprox = OEOverlapRadii::Carbon,
                          float cradius = 1.7f)

Store the self shape term on the molecule. For the OEMCMolBase, each conformer stores its own value. To retrieve the value, use OEGetCachedSelfShape. OEOverlap and OEBestOverlay will use the cached value instead of re-calculating the self terms.