MArvinBeans version 3.3.3 and Molinspiration

To whom it concerns,





I am using MarvinBeans version 3.3.3 to calculate logP among other things and I have noticed that the logP values I get are different to those obtained when I input the SMILES structure into the Molecule calculator on the Molinspiration website. I would be very grateful to receive an explanation of the difference.





Kind regards,


Miriam O'Riordan

Hi Miriam,





We do not know the logP prediction software you have used on the Molinspiration website.


Do you have any problems with the logP values predicted by our software (logPPlugin - it is part of the MarvinBeans package)? Please report the problems if you have any.





Regards,


Zsolt