Difference between LOGD and LOGDcalculator

 

 

 

               Please can you tell me what is the difference between the molecular descriptors LOGD and LOGDcalculator? They give different outputs...

 

                                       Thank you,

 

                                         Raquel

Dear Raquel,

thank you for reporting this issue. We could reproduce your finding.

We have been working on the problem and let you know the solution as soon as possible .

Thank you,

Miklos 

 

 

     Thank you so much! I will be waiting.

 

                        Best regards,

 

                           Raquel

Hi Raquel,

We have found the origin of the problem. It is going to be corrected for the 5.12.1 release.

Best Regards,

Miklos

 

 

              Thank you, but can you tell me which of them is the correct version to use?

 

               Best regards,

 

                   Raquel

Hi Raquel,

We consider the logD calculator as the standard.

The descriptor version contained a method, which applied different standardization for the molecule, and it slightly affected the results. Now, we directly call the LogD calculator code, so the results for the descriptor_LogD is exactly the same number as the calculator LogD.

Best Regards,

Miklos

 

 

 

                        Thank you!

 

                           Regards,

                             Raquel