cxcalc to calculate molecular

Hi! I have a sdf library with 446 compounds and want to batch process to get the molecular volume of each compound. I used cxcalc and use the volume plugin. However, for some of the compounds, it was returned an error messages "calculation result is not defined for molecules with multiple fragments. How could I resolve this problem? Thanks.

Hi Vincent,

one of the easiest solutions is to pre-process your input file with JChem - Standardizer.

Use the "Remove Fragment" box with the option "Keep Largest - depends on the number of atoms"

Please find more details here:

http://www.chemaxon.com/products/standardizer/

Best Regards,

Miklos

mjszabo wrote:

Hi Vincent, one of the easiest solutions is to pre-process your input file with JChem - Standardizer. Use the "Remove Fragment" box with the option "Keep Largest - depends on the number of atoms" Please find more details here: http://www.chemaxon.com/products/standardizer/ Best Regards, Miklos

Thanks! It worked.