Adding Structures From CSV

Hello,

I have a list of over 300 chemicals I would like to enter into an inventory database but would like to enter structures for each. Currently I have an excel file that could be converted to CSV and would require minimal effort to add a column for SMILES. If I were to insert the data with a custom script only entering a cd_id and cd_smiles column will JChem automatically update the rest of the fields with the added fingerprints or would that cause an error? Just wondering...importing over 300 files manually would be rough.

Thanks!

Hi Daniel,

The easiest would be to use Instant JChem with a remote JChem database. It can handle CSV directly.

However, if you want to go for the direct manipulation, entering cd_id and cd_smiles is not enough. You need to use either the JChem API (Java, .NET, Web services, JChem Cartridge operators) or JChem applications like JChem Manager to insert structures.

(Actually, if your back-end were to use JChem Cartridge, with a JChem index on the structure column, it would be enough to simply INSERT the fields. But from the context it seems that you are using JChem tables.)

 

Best regards,

Szabolcs