cxcalc

Hello Dear,

I am working with cxcalc to calculate a series of physical chemical properties in batch. I have a question regarding the format of the output file, I need to append the new calculated columns in the original input file without erase the input file columns. There is a way to perform this?

any suggestion will be really appreciated!!

thanks

emanuele

Dear Emanuele,

If you use -S (SDF output) option of the cxcalc command, it appends automatically to original file the new calculated properties:
cxcalc -S -o output.sdf atomcount molecules.sdf

You can change the SDF tag name of calculation results with -t option:
cxcalc -S -t mycalc -o output.sdf atomcount molecules.sdf

Please visit the following site for detailed information:
http://www.chemaxon.com/marvin/help/applications/calc.html />

Best regards,
Laszlo