structure table without smiles

Hi.


Is it possible to create a Jchem structure table without having the smiles since I'm going to use molfiles as query structures ?


/Mikael

Hi Mikael,





The smiles column is needed for JChem internally to speedup searching. It has absolutely nothing to do with the query format. Usually you can just ignore the cd_smiles column.





Best regards,


Szabolcs

Your original structures (the structures you specified for JChem tools for inserts and updates) are stored in the cd_structure column regardless of the format they were specified in. If you insert smiles into your table (e.g. with the jc_insert function) those smiles will be stored in the cd_structure column. The columns in the table will have the same meaning no matter which format you use. In other words, indexing the cd_structure column and indexing the cd_smiles column have exactly the same semantics.