Hi Tim, according to https://www.knime.org/files/01_greg_landrum.pdf, the PostgreSQL cartridge can compare ~1 million compounds/sec on a single CPU (and this talk is from 2011). ChemFP is much faster if you pre-load all your FPs into main memory.
Hope this helps, Nils Am 18.05.2017 um 23:15 schrieb Tim Dudgeon: > I think I recall Greg mentioning that RDKit can be used for very fast > similarity search (e.g. all vs. all comparisons or searches against > multi-million sized datasets). > If so, is this part the of the standard distro, or something extra > (chemfp?). > And can it run inside the cartridge? > And any benchmarks? > > Thanks > Tim > ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
