Friday, December 23, 2011

Christmas presents

Jérôme Pansanel has completed the new serialization code for mychem and pgchem, so there is no need to handle stereo and non-stereo queries differently anymore. I have moved the index functions to GCC's vector extensions where applicable, and the first result is that index build times have been roughly cut by half while substructure search times have improved, but not that much.

Index build times

SystemIndex build time
pgchem with OpenBabel or Indigo352137 ms
pgchem with OpenBabel or Indigo vectorized192815 ms

OpenBabel with binary storage and FP2 fingerprint vectorized

QueryHitsno IndexHitswith Index
GH2484098416 ms484017044 ms
GH726094053 ms2601564 ms
GH13580113690 ms58034504 ms
GH162691099365 ms2691055154 ms

Merry Christmas and a happy new year!


  1. It's very nice result.
    I want to test the pgchem.
    How can I tested lastest verion of pgchem?