DayCart - What's New

Jack Delany

DAYLIGHT Chemical Information Systems, Inc. Mission Viejo, CA USA


Introduction:

This whitepaper/presentation describes the new features and functionality planned for the 4.8 release of DayCart. There are numerous new administrative capabilities that make managing DayCart indexes simpler, several new chemical functions and capabilities, and an entirely new architecture for the SSS/similarity indextype.

Administrative Capabilities:

New Functionality:

Table name Query Hits Red Xmas
4.73 4.80 4.73 4.80
nci contains(smi, 'OC(=O)CS') = 1 507 1.48 1.26 0.82 0.74
nci matches(smi, '[OH]C(=O)CS') = 1 279 1.39 1.33 0.86 0.78
nci fingertest(smi, 'OC(=O)CS') = 1 1237 0.54 0.45 0.42 0.43
nci tanimoto(smi, 'OC(=O)CS') > 0.8 7 0.46 0.03 0.49 0.05
nci tversky(smi, 'c1ccccc1', 0.5, 0.5) > 0.75 44 0.50 0.12 0.54 0.13
savant_smi contains(smi, 'O1C(=O)CCS1') = 1 2 4.0 2.9 nd 5.9
savant_smi matches(smi, '[OH]C(=O)CS') = 1 1575 14.0 18.6 nd 17.0
savant_smi tanimoto(smi, 'OC(=O)CS') > 0.8 7 5.0 0.16 nd 0.30
savant_smi tanimoto(fp, 'OC(=O)CCS') > 0.8 24 4.0 0.14 nd nd
savant_smi fingertest(fp, 'OC(=O)CCS') = 1 18620 4.0 3.5 nd 6.8
nci contains(smi, 'OC(=O)CS', 20) = 1 20 n/a 0.08 n/a 0.11
nci contains(smi, 'OC(=O)CS', 20) = 0 20 n/a 0.09 n/a 0.13
nci tanimoto(smi, 'OC(=O)CS', 20) > 0.5 20 n/a 0.07 n/a 0.11
savant_smi contains(smi, 'OC(=O)CS', 20) = 1 20 n/a 0.22 n/a 0.36
savant_smi contains(smi, 'OC(=O)CS', 20) = 0 20 n/a 0.40 n/a 0.78
savant_smi contains(smi, 'NCCc1ccccc1', 20) = 1 20 n/a 0.23 n/a 0.30
savant_smi tanimoto(smi, 'NCCc1ccccc1') > 0.9 19 n/a 0.20 n/a 0.45
savant_smi tanimoto(smi, 'OC(=O)CS', 20) > 0.5 20 n/a 0.23 n/a 0.50
chopsuey contains(smi, 'NCCc1ccccc1', 100) = 1 100 n/a 2.00 n/a nd
chopsuey tanimoto(smi, 'NCCc1ccccc1', 100) > 0.8 100 n/a 4.75 n/a nd
(nd - no data, n/a - search not available in 4.7x)
RED: 2x360Mhz UltraSparcII, Solaris 7, Oracle 8.1.5, DayCart 4.8_020218
XMAS: 1x800Mhz PIII, Linux RH6.2, Oracle 8.1.6 SE, DayCart 4.8_020218
NCI (126705 SMILES), Spresipreps (1,097,027 SMILES), chopsuey (21,860,000 SMILES)

4.8 Upgrade/Compatibility:

  • A utility program "list_indexes" will be provided to assist in the index management during the upgrade. The program automatically generates scripts to drop and recreate all of the DayCart indexes in a database. This should be run prior to the upgrade.

  • All 4.7x DayCart entrypoints remain unchanged except the progob() function which supports CLOB. Packages which refer to DayCart functions will not require recreation.