Shape TK 1.7.2¶
OEAddColorAtoms now has an optional third argument to cause precalculation and caching of the self color. When re-using molecules in multiple comparisons (for example NxN studies), use OEAddColorAtoms once and then OEBestOverlay and OEColorOverlap will use the pre-stored color atoms and self color to speed up the calculations.
Added a set of functions to manipulate cached self color.
The pair of functions (
OEStringToColorAtoms) added in v1.7.1 have been renamed to more appropriate names. The new functions are
Fixed a bug where dummy atoms could cause an erroneous result for OECalcVolume.