calculating dipole vector from command line

User b4f15198ac

21-08-2014 02:49:35

Is there a way to do this currently? I've seen the API documentation, but wanted to know if I could do it with shell scripting? Thanks!

Aiden Aceves

University of Califonia Riverside

Marsella Lab

ChemAxon 5fc3e8d7d0

21-08-2014 12:47:07

Dear Aiden,

Try to use the following command:

cxcalc dipole molecules.smiles


User b4f15198ac

21-08-2014 21:43:03

Hi Laszlo, 

Thank you for your reply. That command does indeed work for calculating the dipole moment, but I was attempting to calculate the dipole vector components for pdb files. Is there a way to do this from the command line? All the documentation I find points to the API or the GUI. Thank  you for your time,

Aiden Aceves

User b4f15198ac

21-08-2014 23:37:26

I figured it out! thanks for your help guiding me in the right direction!

I'll leave my solution here for anyone searching:


cxcalc dipole -f sdf filename.pdb

will print an sdf to std out, a section of which is the components I was looking for.

to get just these vectors:

cxcalc dipole -f sdf filename.pdb | tail -n 13 | head -n 8

>  <Dipole X>

> <Dipole Y>

> <Dipole Z>