Daylight Summer School 2001, June 5-7, Santa Fe, NM
DayCart Worksheet --
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.
Some sample SQLPLUS to try:
telnet day0, login mug/coffee
select smi, tanimoto(smi, 'NCCc1ccccc1') from nci
where tanimoto(smi, 'NCCc1ccccc1') > 0.9
order by tanimoto(smi, 'NCCc1ccccc1') desc;
Oracle Searching Functions
- Find Dopamine (NCCc1ccc(O)c(O)c1) in the Oracle table "nci"
- Do a similarity search for Dopamine in nci imposing a tanimoto/euclidean
filter of 0.7/0.05
- Count the number of compounds in the nci table which have thiophenol
as a substructure
- Perform a SMARTS query on the nci table
- Find all the reactions from the reaction table "chemsynth" which
used phenol as a reagent. Do the same except look for phenol as a
Oracle Molecule/Reaction Functions
- Find all compounds in the tcm01_mol table which have
a molecular weight greater than 700.
- Find all compounds in the tcm01_mol table which share the
same molecular formula with Dopamine.
Daylight Chemical Information Systems Inc.