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
System | Index build time |
---|---|
pgchem with OpenBabel or Indigo | 352137 ms |
pgchem with OpenBabel or Indigo vectorized | 192815 ms |
OpenBabel with binary storage and FP2 fingerprint vectorized
Query | Hits | no Index | Hits | with Index |
---|---|---|---|---|
GH2 | 4840 | 98416 ms | 4840 | 17044 ms |
GH7 | 260 | 94053 ms | 260 | 1564 ms |
GH13 | 580 | 113690 ms | 580 | 34504 ms |
GH16 | 26910 | 99365 ms | 26910 | 55154 ms |
Merry Christmas and a happy new year!
It's very nice result.
ReplyDeleteI want to test the pgchem.
How can I tested lastest verion of pgchem?
I've sent you a mail.
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