How to use Concord?

Partner Extensions
1

 

Hello! I have a question!

I download a sdf data from PubChem, I could get electric charge from Concord on Tripos

But, I did the same method on KNIME,it was failed.
It showed "Node created empty data tables on all out-ports."
SO,if I want to read data to Concord on KNIME,did I need to transform my data?
If needed, how to transform it?
 
Thank you!
2

Dear Wendy,

the most simple workflow for your purpose would be like this:

SD Reader -> Concord(local)

Both nodes are available from the Tripos Chemistry Extensions. After execution of the SD Reader node, please have a look at output port 0 (valid structures) and 1 (invalid structures) to see whether your data from PubChem could be read successfully or not.

In the Concord(local) node, please make sure the "SDF structure" is selected as source column (it should be automatically). A transformation between the SD Reader and the Concord(local) node is not neccessary if you use the Tripos nodes.

If you still receive the message "Node created empty data tables on all out-ports." in the console, this might also indicate that the Concord node could not obtain a valid Concord license. Be sure to have a valid license file setup at

File->Preferences->KNIME->Tripos Chemistry

Fabian

3

Hi,

Thanks for your answer.

But I still have problem.

I'm sure that I have setup a valid Tripos license file and do the same method with you.

But it still show that "Node created empty data tables on all out-ports."

If I don't have a valid Concord license,why I can use the Concord on Tripos??

Are they different licenses ?

Thank you !!