pKa in different solvants + manual pKa & microspecies

Hi,


I just had a presentation of a JChem/MarvinSketch interface I implemented in our research center.


A few feedback from the chemists:


- they assumed the calculated pKas are in water; is it possible to implement an option that could calculate pKas in different solvants?


- I know it would be possible to make an spreadsheet file to do that, but the outcome would not be as pretty: they would like to enter manually the pKas and have the microspecies distribution graph...


Here are a few ideas!


Regards,


Nicolas

Hi Nicolas,

Quote:

A few feedback from the chemists: - they assumed the calculated pKas are in water; is it possible to implement an option that could calculate pKas in different solvants?

Yes, it is on our feature request list already, and it is among our long-term plans to implement this.

Quote:

- I know it would be possible to make an spreadsheet file to do that, but the outcome would not be as pretty: they would like to enter manually the pKas and have the microspecies distribution graph...

Sorry, this feature doesn't fit in our plugin system.





Thanks for the suggestions.





Best regards,


Zsolt

At least the most important point is planned, that's great!


Thank you,


Nicolas