pka calculation of multiple molecules in a row

Groups Cheminformatics
1

Hi. Does anyone know a way of calculating the pKa of more than one molecule in a row?

I have my molecule split into fragments (in seperate columns and I need them to remain in those seperate columns).

I tried splitting using 2 seperate pka nodes (one for each fragment) which worked, but then when I tried to Concatenate the tables (I renamed the column headings to generate seperate columns) this produced blank values in one of my 'sets'. I am presuming this is due to a limitation in the pKa node functionality.

Does anyone know a way around this?

Thank you.

Lauren

2

The blank values come in before or after the concatenate? The headers need to be the same in the two tables otherwise the columns won't align and you will get a series of missing values. 

I may have misunderstood where the issue falls in your workflow though. 

3

You probably should be joining the tables instead of concatenating.

4

Hi. I found that if I keep the nodes in series (rather than parallel as I previously described) then one can calculate the pKa of the first component, then all one has to do is to rename the column headers and run the pKa node again on the second component. Without renaming the column headers after the first node then if you try to run the calculation on a second component it rewrites the first.