3D coordinates, partial charges

A user sent this to the support by email:

I have installed the Linux version of ChemAxon tools succesfuly. I 

have also installed the KNIME extensions. Following the instaruction I 

have install the licence file I have received for KNIME extensions. The 

point is that I cannot use all the modules I have license for. For 

example I would like to use Standardizer to get 3D coordinates and it 

tells me that I have no valid license for that. I wanted to calculate 

the charges and the same problem pops up. I do have license from Chem 

Axon to run those programs...
How to solve it?
The second question: May I calculate partial charges useing Chem Axon tools? which? is it possible within KNIME?

Could you please let me know the error messages?

The JChem Extensions does not copy the license file automatically like ChemAxon's LicenseManager.
So, could you please confirm whether the file exists as the path of file you have set.
(Please do not move it after setting.)

Best regards,
Taka

Hi,

The error message is as follow:

ERROR Charge Execute failed: No license file found.

Product name: Charge Plugin Group

License path:

Please contact [email protected] to obtain the corresponding license.

I have two license files in the same directory. One I got earlier together with the installation of ChemnAxon tools with extension .cxl and the second I got together with the Extensions for KNIME with an extension .dat. I did specify for KNIME only the path to the second license file.

I don't know how to say to the program where is my first license.

Best regards,

Anna

----------------------------------

Dr Anna Karawajczyk

Scientist LeadPharma Medicine B.V.

Dear Anna,

Thank you for your update.
The JChem Extensions needs valid ChemAxon's license (.cxl) in the user who started KNIME.
Please refer to the site below

http://www.chemaxon.com/marvin/help/licensedoc/installToDesktop.html />
The simplest way is Manual install:
The license file must be stored in the .chemaxon (Unix) or chemaxon (Windows) sub-directory of the user's home directory.
The following locations are accepted:
 * (.)chemaxon/license.cxl (the license file name is fix)
 * (.)chemaxon/licenses/*.cxl (from version 5.3.2 only - the license file can have arbitrary name, the extension is fix)

If you use system variables, you can use 'knime.ini' file under <KNIME_INSTALL_DIR>.
Note:please add the line under '-vmargs'.
Example: -Dchemaxon.license.url=/var/license.cxl

Best regards,
Taka

The second question: May I calculate partial charges useing Chem Axon tools? which? is it possible within KNIME?

Yes, partial charges can be calculated with the Charge Plugin. It is also available from KNIME.

Zsolt