Dear all,
I've been making some changes to the SMILES canonicalization code
(more on this later) that have also led to some nice (IMO) performance
improvements. Here are the numbers.
My usual benchmarking operations
(http://code.google.com/p/rdkit/wiki/Benchmarking) don't really help
here: 1000 m
Dear all,
I've been making some changes to the SMILES canonicalization code. My
original intent was to get the code to efficiently and correctly
generate SMILES for fragments of molecules (demo of this below). Along
the way I realized that I could make the canonicalization faster and,
I think, mor
