GH17 substructure search speed
OpenBabel with binary+SMILES storage and FP2 fingerprint
Query | Hits | no Index | Hits | with Index |
GH2 | 4840 | 108807 ms | 4840 | 21164 ms |
GH7 | 260 | 105050 ms | 260 | 1934 ms |
GH13 | 580 | 118978 ms | 580 | 52416 ms |
GH16 | 26910 | 109886 ms | 26910 | 64742 ms |
Indigo with binary storage and ext+sub fingerprint
Query | Hits | no Index | Hits | with Index |
GH2 | 4840 | 213075 ms | 4840 | 27887 ms |
GH7 | 410 | 178963 ms | 410 | 4451 ms |
GH13 | 580 | 251938 ms | 580 | 39134 ms |
GH16 | 27100 | 172534 ms | 27100 | 80523 ms |
Bingo 1.7beta2 with molfiles as text storage
Query | Hits | no Index | Hits | with Index |
GH2 | 4710 | 647889 ms | 4710 | 21733 ms |
GH7 | 410 | 538784 ms | 410 | 6658 ms |
GH13 | 580 | 675093 ms | 580 | 12418 ms |
GH16 | 27100 | 528891 ms | 27100 | 28541 ms |
Index build times
System | Index build time |
pgchem with OpenBabel or Indigo | 352137 ms |
Bingo | 3458681ms |
Again, Bingo without it's index is apparently killed by the overhead of parsing text into the internal molecule format. With index it's a mixed bag, while it shines at GH13 and GH16, pgchem is about equal or faster at GH2 and GH7.
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