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
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
BR,
Laszlo
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:
using
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>
3.75
> <Dipole Y>
-1.08
> <Dipole Z>
-0.37