Applications - Design and Use of Relational Databases in Chemistry - page 170

13.5.4 molarb
The molarb utility returns an arbitrary set of structures from the struc-
ture table in a schema. There are many sets that can be devised. Each one
is identified by a set number. Each set consists of one half of the table of
structures. The structures in the table are segregated into two arbitrary
sets based on the structure id number by using the md5 function to hash
the id number with the set number. The molarb utility takes three argu-
ments: the name of the schema containing structures previously loaded,
and two numbers. The first number is the number of structures desired in
the output. The second number is the set number desired. Each time the
molarb utility is used on the same table, the same set number produces
the same set of structures. If a random set of structures is desired, use
the molrandom utility. Sample output from the molarb utility is shown
b e low.
> molarb vla4 5 2
OC(=O)C(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)NC1=C(N2CCOCC2)C(=O)C1=O|BMCL-1051-36
OC(=O)C(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)Nc1ncnc(Cc2ccccc2)c1|BMCL-1595-09
CCCSc1ncnc(c1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)O|BMCL-1595-06
Clc1ncnc(c1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)O|BMCL-1595-01
COc1cc(NC(Cc2ccc(cc2)NC(=O)c2c(Cl)cncc2Cl)C(=O)O)nc(n1)S(=O)(=O)
C|BMCL-1595-15
> molarb vla4 5 8
OC(=O)C(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)NC1=C(NCc2ccccc2)C(=O)
C1=O|BMCL-1051-30
COc1nc(OC)nc(n1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)O|BMCL-1591-4A
COc1nc(OC)nc(n1)NC(Cc1ccc(cc1)OCc1c(Cl)cccc1Cl)C(=O)O|BMCL-1591-25
COc1nc(OC)nc(n1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)C(=O)O|BMCL-1591-24
OC(=O)C(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)Nc1ncnc(Cc2ccccc2)c1|BMCL-1595-09
13.5.5 molrandom
The molrandom utility returns a random set of structures from the
structure table in a schema. The set consists of one half of the table of
structures. The structures in the table are segregated into two arbitrary
sets based on structure id and by using the md5 function to hash the
structure id with a random number. This has the same result as using a
random number for the set number used in molarb , described above. The
molrandom utility takes two arguments: the name of the schema contain-
ing structures previously loaded, and the number of structures desired.
Sample output from molrandom is shown below.
> molrandom vla4 5
OC(=O)C(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)NC1=C(NCCCC(F)(F)F)C(=O)
C1=O|BMCL-1051-20
OC(=O)C(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)NC1=C(N2CCSCC2)C(=O)
C1=O|BMCL-1051-37
CCCS(=O)(=O)c1ccnc(NC(Cc2ccc(cc2)NC(=O)c2c(Cl)cncc2Cl)C(=O)O)
c1|BMCL-1595-29