Pat Lorton
Pat Lorton
This will help @boylesnick and I load large databases even if they're peppered with bad smiles.
This enhancement could greatly reduce memory access and will likely offer large speedups when similarity cutoffs are used.
We are currently using a home-spun bubble sort that had guaranteed time (return_count * N, where return count is very small). Now that we're allowing users to define return count,...
Right now the code is relatively GPU-friendly, but only runs on the CPU. It takes about 1 minute per 10 million compounds at startup, so a 1 billion compound database...
For generic use, we need an atom->color function, and a very basic atom+charge -> atom type function (accepting regular failure and giving an unknown type). In the openbabel use of...