Hi Omar, A few notes on the OpenMP code -- which is presently just for the MMFF94 implementation. I don't think Tim spent a whole lot of time trying to optimize how the OpenMP blocks were arranged. So it works, and validates, but I suspect with a bit of tweaking, better speed-ups could be found. Right now, the block sizes are pretty small, so there's a lot of overhead in forking off lots of threads.
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