tadhurst-cdd

The slowdown occurs in file: .../coordgen/CoordgenMacrocycleBuilder.cpp At line 682: if (checkedMacrocycles > MAX_MACROCYCLES) { break; } MAX_MACROCYCLES is set to 40, and it takes a long time to get there...

Addressed changes to fix errors in tests provided by Greg Landrum. There were a couple of fixes, and the code now does NOT throw an error is the enhanced procedure...

I know that one concern about the performance of the new rigorousEnhancedStereo functionality in RDKit. I do not think that this is not a major problem. First, the difference between...

In the meantime, back at the ranch … I realized (realized) that since the Canonicalization of Enhanced Stereo stuff no longer uses any smiles, that it could be called from...