importing data from IJC MySQL database

Hello,

I have created a relational database with IJC 5.3.1 (by importing SDF and text files) and connected to it through Excel 2007 with JC4XL 5.3.1.1885.

I face 2 issues:

1) I added manually (i. e. by drawing the structure with Marvin) some records with their associated data to the database in IJC and ran a substructure search, which performed well. The same query run from JC4XL retrieved the same compounds, but the structures that had been added manually could bot be displayed. I get  the message "error parsing function" instead of the structure (the associated data was retrieved). Would you know why I get this error and how to fix it?

2) I checked that, as stated in the JC4XL Help, only the data from 1 table can be imported with JC4XL. So, for a substructure search, I could access only the data stored in the structure table. It is really a pity that the columns in the tables that have a relationship with the structure table cannot be imported at the same time (typically all the biology data for the compounds, which is stored in another table). Is there any way of doing this, apart from having a single table with all structures and data? (I wonder then what is the interest of having a relational database?). Is this planned for future versions?

Thank you very much for your help!

Miriam

Hi Miriam,

thanks for you report.

1. I could reproduce this issue. It happens when you imported the data from an SDFile, and the structures are stored in MOL format. When you add a new structure , it will be stored in MRV format. I will discuss whether with the IJC team, whether it is a good practice to store multiple structure string formats in the database. On the other hand we will prepare JChem for Excel to handle this situtation for the release 5.3.3 (middle of May).

2. We are enchancing JChem for Excel based existing and evaluating user requests. In the past Import from Database was not the mostly wanted features, but it is getting high importance now.

We will try to schedule your request requests in two parts:

• Importing from related tables with 1-1 relationship - June


• Importing from related tables with 1-x relationship, displaying the one side in merged cells - July.

Best regards,

Tamas Pelcz.