Reaction storage and searching

Can reactions be stored in structure database tables? If not, how is reaction


searching done as described in the "Reaction search" section of the "JChem


Query Guide"? (http://www.jchem.com/doc/user/Query.html#reaction)

Yes, reactions can be stored in the database and can be searched.





Furthermore, you can use the command line tool jcsearch for structural searches in files or database. This can operate on reaction data also.


For help on the usage, see http://www.jchem.com/doc/user/Jcsearch.html

When I try importing the attached RXN (made with MarvinSketch 3.4.2) file via JChemManager 2.3, I get the following error:


chemaxon.formats.MolFormatException: Line 16: java.io.IOException: Unexpected end of Rxnfile before product 1


at chemaxon.util.MolHandler.toMolFormatException(MolHandler.java:668)


at chemaxon.util.MolHandler.importMol(MolHandler.java:656)


at chemaxon.util.MolHandler.setMolecule(MolHandler.java:162)


at chemaxon.util.MolHandler.<init>(MolHandler.java:95)


at chemaxon.jchem.db.FileToSQLHandler.importFile(FileToSQLHandler.java:253)


at chemaxon.jchem.gui.Importer.run(Importer.java:136)


at java.lang.Thread.run(Thread.java:534)

Hi,





Currently (version 2.3.3.) JChem does not support Rxn files.





You can import reactions in RDfile format, which also supports multiple molecules in one file.

Update:





JChem 2.4 and above will support Rxnfile import/export.





Szilard