Applications - Design and Use of Relational Databases in Chemistry - page 171

COc1nc(nc(n1)N(CC)CC)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-17
C=CCNC1=C(NC(Cc2ccc(cc2)NC(=O)c2c(Cl)cncc2Cl)C(=O)O)C(=O)
C1=O|BMCL-1051-18
13.5.6 molnear
The molnear utility outputs a set of structures that are similar to a given
structure. It takes three arguments: the name of the schema containing a
table of structures, a SMILES string representing the reference structure, and
a similarity index number between 0.0 and 1.0. The fingerprint in the struc-
ture table and the fingerprint of the reference structure are compared using
the tanimoto function. The tanimoto function is described in the appendix.
Sample output from the molnear command is shown below.
> molnear vla4 'c1ccccc1C(=O)NC' 0.2
COc1nc(nc(n1)N(C)C)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-16|0.201439
COc1nc(nc(n1)N(CC)CC)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-17|0.2
CCCNc1nc(OC)nc(n1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-18|0.201439
OCCNc1nc(OC)nc(n1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-19|0.201439
COc1nc(OC)nc(n1)NC(Cc1ccc(cc1)NC(=O)c1c(F)cccc1C(F)(F)F)C(=O)
O|BMCL-1591-23|0.223022
COc1nc(OC)nc(n1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)C(=O)
O|BMCL-1591-24|0.244094
COc1nc(OC)nc(n1)NC(Cc1ccc(cc1)N(C)C(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-26|0.202899
OC(=O)C(NCC(=O)c1c(Cl)cncc1Cl)Cc1ccc(cc1)NC(=O)c1c(Cl)
cncc1Cl|BMCL-1591-3|0.237288
COc1nc(OC)nc(n1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-4|0.202899
Clc1ncnc(c1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1591-9|0.201439
Clc1ncnc(c1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1595-01|0.201439
Clc1ccc(nc1)NC(Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)C(=O)
O|BMCL-1595-25|0.215385
13.5.7 molsame
The molsame utility outputs structures that are in common between two
structure tables. It takes two arguments: the names of the two schemas
containing a structure table. Sample output is shown below.
> molsame drugs pubtest
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12|chlorpromazine
Clc1ccc2N(C)C(=O)CN=C(c3ccccc3)c2c1|diazepam