Daylight Summer School 2001, June 5-7, Santa Fe, NM

DayCart Worksheet -- Show Hints

The Daylight Chemistry Cartridge provides chemical intelligence to an Oracle server. The interface is PL/SQL and the cartridge includes both functions as well as indexes. We'll be using SQLPLUS, which is an Oracle serial application, to execute SQL and PL/SQL commands. Oracle and DayCart has already been installed and tables have been created.

Starting SQLPLUS:

telnet day0, login mug/coffee
sqlplus mug/coffee
Some sample SQLPLUS to try:
select smi, tanimoto(smi, 'NCCc1ccccc1') from nci
where tanimoto(smi, 'NCCc1ccccc1') > 0.9
order by tanimoto(smi, 'NCCc1ccccc1') desc;

Oracle Searching Functions

  1. Find Dopamine (NCCc1ccc(O)c(O)c1) in the Oracle table "nci"

  2. Do a similarity search for Dopamine in nci imposing a tanimoto/euclidean filter of 0.7/0.05

  3. Count the number of compounds in the nci table which have thiophenol as a substructure

  4. Perform a SMARTS query on the nci table

  5. Find all the reactions from the reaction table "chemsynth" which used phenol as a reagent. Do the same except look for phenol as a product.

Oracle Molecule/Reaction Functions

  1. Find all compounds in the tcm01_mol table which have a molecular weight greater than 700.

  2. Find all compounds in the tcm01_mol table which share the same molecular formula with Dopamine.

Daylight Chemical Information Systems Inc.