Options and defaults for calcuated properties in JChem4XL?

Hi,

while some calculated properties functions in excel enable input of required options (like pH for cLogD), in other cases the options don't seem to be available (like cLogP) that otherwise exist for the calculator plug-ins.  Are the defaults for cLogP in JChem4XL the same as described here: 

https://www.chemaxon.com/marvin/help/applications/cxcalc-calculations.html#logp and as they are presented when accessed via Marvin tools? 

Can the options for cLogP be called from XL somehow (method, weighting, ion concentrations..)?

regards,

Dana

Please check how to use our chemical functions in XL:

http://www.chemaxon.com/jchem4excel/userguide/usingjchemexcelfunctions.html

JCLogD accepts the pH as a second parameter.

 

If you need more please check and try out Chemical terms:

http://www.chemaxon.com/jchem4excel/userguide/chemical_terms.html

Viktor

Viktor

Thanks Viktor,

But what are the defaults for cLogP when called from excel?  Can you confirm that they are the same as the command line?  And if one wanted to call cLogP from excel with a different weighting, or to include a "user" method, how is that done?  Or is that only possible from the command line?

 

Thanks

Dana

devanderwall wrote:

Thanks Viktor, But what are the defaults for cLogP when called from excel?  Can you confirm that they are the same as the command line?  And if one wanted to call cLogP from excel with a different weighting, or to include a "user" method, how is that done?  Or is that only possible from the command line?   Thanks Dana

Hi Dana,

Beside of JCLogD and JCLogP functions you can reach logP and logD calculation methods with JCChemicalTerms function, which uses calculation algorithms implemented to our Calculator Plugins. You can read more about how to use these calculations in JChem for Excel here:

http://www.chemaxon.com/jchem4excel/userguide/chemical_terms.html

The basic JCLogP and JCLogD function uses the default values you mentioned in your earlier post:

https://www.chemaxon.com/marvin/help/applications/cxcalc-calculations.html#logp

With Chemical Terms you can use different logP and LogD calculation methods, implemented into the appropriate calculation plugin, they are listed with scientific references here:

http://www.chemaxon.com/marvin/help/calculations/partitioning.html

If you have trained your calculation plugin, you can perform calculations with the following function: =JCChemicalTerms(A2;"logPUser").

You can read more in details how to train your logP plugin here:

http://www.chemaxon.com/marvin/help/calculations/logp_training.html

I'm sending you an example file, which I hope will help you to apply our calculations more succesfully.

Regards,

Anna