Can I create a table with 2 searchable structure fields

Hello All,





Does it possible to create a table with 2 searchable structure fields in Jchem.





Thanks

Hi,





It is not possible with JChem Base, but the JChem Oracle Cartridge should be able to do this.





You have to create a regular table with two columns to store structural data, and then create two separate JChem indexes on each column. (On regular table I mean a table not created with JChem Manager.)





See the documentation about index creation here:


http://www.chemaxon.com/jchem/doc/guide/cartridge/index.html#index





Best regards,


Szabolcs

Hi, Can I export the table with 2 searchable structure to a sdf or rdf file in the JSP just like the example? Thanks





Best regards,

No, the sdf format does not support two structures per record, as far as I know. Furthermore, the JSP example is written for JChem tables, which can only hold one structure per record.





We provide a simpler ASP example for the Cartridge, but that example is also written for a one-structure-per-record table.

Would you tell me which file format support two structures per record, If I want to use asp or jsp to export a table with two structures per record(to exchange data with other system). Where can I find something useful. Thanks.

iamsyu1973 wrote:

Would you tell me which file format support two structures per record, If I want to use asp or JSP to export a table with two structures per record(to exchange data with other system). Where can I find something useful. Thanks.

As far as I am aware, all chemical structural file formats contain only one structure per record.





Maybe these ideas would be useful for you(depending on the purpose of the two structures and which other system you would like to interact with) :

[1] You could store two molecules in the same structure as two components. See the molecules below in molfile and smiles format.







Code:

Marvin  01010714202D           12 12  0  0  0  0            999 V2000    -2.9687    0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -3.6832    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -3.6832   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -2.9687   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -2.2543   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -2.2543    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -0.3437    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -1.0582    0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -1.0582   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    -0.3437   -1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     0.3707   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     0.3707    0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   1  2  1  0  0  0  0   1  6  2  0  0  0  0   2  3  2  0  0  0  0   3  4  1  0  0  0  0   4  5  2  0  0  0  0   5  6  1  0  0  0  0   7  8  1  0  0  0  0   7 12  1  0  0  0  0   8  9  1  0  0  0  0   9 10  1  0  0  0  0  10 11  1  0  0  0  0  11 12  1  0  0  0  0 M  END









Code:

C1CCCCC1.C2=CC=CC=C2







[2] Or you could store a smiles string or any other one-line molecular format(like cxsmiles) in a custom field. You could store this in the database as well (even as a custom field in a JChem table) , export, import and display it as smiles from the JSP example. However, if you want to search it, you need to use the cartridge with an index mentioned above. Furthermore, if you want to display the smiles as a structure image, you have to modify the JSP example code.




Code:

Marvin  01010714290D   6  6  0  0  0  0            999 V2000     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   1  2  2  3  0  0  0   2  3  1  0  0  0  0   3  4  2  3  0  0  0   4  5  1  0  0  0  0   5  6  2  3  0  0  0   1  6  1  0  0  0  0 M  END >  <OTHER_STRUCTURE> C1CCCCC1 $$$$

I hope this helps.





Szabolcs