Daylight Summer School 2000, June 7-9, Santa Fe, NM
Daylight Chemistry Cartridge 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. Two different interfaces
are given for this lab. The first is sqlplus which is an Oracle
application which allows pl/sql commands. The second is a JDBC
interface which uses a Java Servlet. NOTE:
the JDBC interface does not require a ";" at the end
of the SQL statements. The Oracle cartridge
has already been installed and tables created for you.
This exercise is one to "try out"
its usage rather than its installation and administration.
Decide which interface you would like to use to
access the Oracle Cartridge and follow the connection
- telnet sun1, login mug/coffee
- sqlplus mug/coffee
Oracle Searching Functions
- Lookup a Dopamine (NCCc1ccc(O)c(O)c1) in the Oracle table "small"
- Do a similarity search for Dopamine imposing a tanimoto/euclidean filter of 0.7/0.3
- Count the number of compounds in the small table which have phenol as a substructure
- Perform a SMARTS query on the small table
- Find all the reactions from the reaction table "rxn" which
used phenol as a reagent. Do the same except look for phenol as a product.
Oracle Molecule/Reaction Functions
- Find all compounds in the small table which have
a molecular weight greater than that of dopamine.
- Find all compounds in the small table who share the same molecular formula with Dopamine.
Oracle Cartridge Administration - For Advanced users only who
want to play some more
- Create your own oracle table and try out the administration
features of the cartridge, like indexing, etc.
Daylight Chemical Information Systems Inc.