JChem Web services and database

Hello ! 

We have JChem FreeWeb License. We have a database with a Molecule table in which we store all information about molecules. We want to use our columns' identifiers in JChem Web Services requests. The goal is to generate InchiKey, Inchi, etc. in our database from mol files. 

Have you any documents or links to help us ?

Table example : t_molecule.mol_format, t_molecule.mol_inchi, t_molecule.mol_inchiKey, etc.

Thanks in advance for your help.

Best Regards,

Rory

Hi Aurore,

To generate data from a molecule in a JChem structure table, you can use calculated columns.

Calculated columns can take a chemical terms expression - e.g.: for format conversion - and run the calculation on the molecule in that table row and save the results in the table. The values stored in these columns are then freely queriable later using standard SQL or using chemical terms filters in your JChem searches.

You can set up calculated columns in the AJAX interface's "manager" page or using the SOAP API's DataDefinitionWS or by connecting a JChem Manager to the database server.

To do the conversions you mentioned, these are chemical terms expressions you will need:

molConvert("mol")
molConvert("inchi")
molConvert("inchikey") 

Some pages of docs that further detail how to do this:

Calculated columns: http://www.chemaxon.com/jchem/doc/dev/dbconcepts/index.html#calculatedcolumns />Adding a CT column: http://www.chemaxon.com/webservices/soap/DataDefinitionWS.html#addcolumn />Chemical Terms functions: http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html#molstringex

Note: if you add a CT column after importing your molecules, you will need to a recalculation.

http://www.chemaxon.com/jchem/doc/admin/#regenpol />http://www.chemaxon.com/webservices/soap/DataManipulationWS.html#recalculate