I am a newbie to marvin and was planing to use the pKa plugin to calculate pKa value for a set of chemical compound which are in .mol file format. I want to run it for a range of pH values and not sure how do you do that for a batch mode using cxcalc command.
Thanks in Advance
Results of the pKa calculation will be written into the result.txt file with the next command line:
|cxcalc pka "your .mol file" > result.txt |
Additional help information of the pka calculator available with the next command line:
Thanks for the reply . it was helpful but basically i wanted to know wheteher there is any way to get the table reporting various pH values and corresponding pKa value,which is bieng reported when runing the GUI for a single compound. I wanted to get this table in batch mode.