display logd curve

User 37c69cc8fe

20-09-2011 08:24:27

It would be nice to be able to produce logD curves over a pH range. This could now be done rather awkwardly through excel with a table of logD values but it would be nicer to have a function take care of this with either a default pH range or one that can be specified. No new calculators are needed so it seems rather reasonable to add (after dealing with the graphics).

ChemAxon def2724101

21-09-2011 09:39:55

Dear Wesly,

Currently only one discrete pH value can be specified at calculating the logD value. If I understand correctly your request, it would be nice if you could specify a pH range (e.g.: pH 2,5 - 6,5) for logD calculation. The logD values would be calculated  e.g. for each 0.1 pH values in the specified range (it means 40 logD values in the above specified pH range) but you would like to see a curve as a result in an Excel cell instead of 40 logD values.

We will investigate the possibility if this request could be implemented in a future version. You can find information regarding the release dates and new features in the next version here:  https://www.chemaxon.com/forum/ftopic5166.html&sid=596387ffdcfd734c8ff163e72579e763


Best regards,


User 37c69cc8fe

21-09-2011 10:40:00

Yes, I was hoping for a curve in the excel cell, though I'd assume a pH range of 0-14, very much like ACD/logD does outside of excel.

The procedure I was thinking of would be to use the getlogDs() routine as exemplified in the logDPlugin of the marvin api at https://www.chemaxon.com/marvin/help/developer/beans/api/index.html

I realize that it might take a while to implement and even to see if it's even interesting for others. To be honest, maybe this would be better treated as a request for the calculator plugins rather than anything specific to JC4XL.