In my last post I had reported some timing measurements for various operations. One of them was fingerprinting using the path-based hashing Fingerprinter class in the CDK. As reported, it took nearly 4 minutes to process a 1000-molecule subset of ZINC. Not good.
So I spent a little time last night hacking on the code, primarily [...]
Posts Tagged ‘hash’
Faster Fingerprinting
Posted in software, tagged cdk, dfs, fingerprint, hash, optimize, path, performance on September 12, 2008 | 3 Comments »
