Placing with Fragmenstein is much slower than I expected. As of right now, it takes 24 hours to place ~70,000 compounds. And with an average success rate of 43%, that means ~30,000 successful compounds are found per day which is nothing on the order of magnitude of the 1 million placements that I thought was possible.
There could be multiple areas of speed improvement:
Placing without PyRosetta
Better implementation of deleting extra output directories
Placing with Fragmenstein is much slower than I expected. As of right now, it takes 24 hours to place ~70,000 compounds. And with an average success rate of 43%, that means ~30,000 successful compounds are found per day which is nothing on the order of magnitude of the 1 million placements that I thought was possible.
There could be multiple areas of speed improvement: