Minimal and Maximal Projection Areas to a File

Hello,

I am trying to calculate, for a number of SMILES, the minimal and maximal projection area and have then outputted to a file (such as csv or txt etc). For example I want a file containing the SMILES, Min Projection Area, Max Projection Area.

Is there a way to do this? I have only be able to calculate them one by one and would like a more automated way to do it for multiple SMILES and have them outputted to a file.

Any help would be greatly appreciated!

Kind regards 

Hi, 

You can run such batch calculations using the cxcalc command line tool. The command you have to use is

cxcalc -i smiles -o output.txt mols.sdf minimalprojectionarea maximalprojectionarea

I hope this helps, 

Daniel

Dear Daniel

 

Thank you so much for your help!! It it is greatly appreciated!