Improvements to version 4.61:
FPP Example.
"fppdemo" database.
-
Database of mixtures, from MTZ
specifications.
-
Generate and store hypothetical reactions as the root SMILES
for each datatree.
-
1000 MTZ-based libraries with 35 molecules each,
1012 random libraries of 25 molecules each.
-
60,000 molecules in 2012 records, 11 MB of
structural/fingerprint data.
(WDI981 - 55,000 molecules, 8 MB for SMI & FP).
Substructure Search performance:
|
Example SSS Queries:
|
| SMARTS Query:
| Count of Hits:
| Elapsed Time:
|
| s1cccc1
| 472 (590)
| 0.15s (0.29s)
|
| c1ccccc1
| 1973 (31873)
| 1.32s (11.5s)
|
| Fc1ccccc1O
| 38 (55)
| 0.02s (0.11s)
|
| n1ccccc1
| 893 (4652)
| 0.16s (2.3s)
|
| O=C
| 2008 (32746)
| 2.3s (11.3s)
|
NOTE: Searches on Origin/IRIX6.4/4xR10000x195Mhz.
Values in parentheses for WDI981 (55K molecule database).