A catastrophic failure has occured on JCFunctions.xla ...

I have installed Jchem for excel and gotten JCFunctions.xla and the license.

I think the folder where these files exist is correct, and I have

checked how to use Add-in on excel

but I can't use it.

When I was installing,　an alarm message appeared as below.
'System.ArgumentException : character string value isn't allowed zero ' 

and when I opened xla file, an error message appeared as below.
'A catastrophic failure has occured'

Could you please teach me what I should do?



I use 32bit windows, office 2007.

Kind regards,

Hi Yu,

this is possibly an installer issue in the latest 6.0 version.

 

Please check the following things:

• 'Basic' folder in your ProgramFiles/ChemAxon/JChem for Excel/Resources folder.


• Please check the same in your user home

Thanks,

Viktor

Viktor,

thank you so much for your reply.

I have checked ProgramFiles/ChemAxon/JChem for Excel/Resources folder

but I can't find 'Basic' folder.

Fuｒther  at Documents and settings/User name, I can't find any folders related Jchem...

Hi Yu,

Please unzip the attached file into your:

"[Your user home]\AppData\Roaming\ChemAxon\JChem for Excel" directory.

 

Kind regards,

Miklós

Hi Yu,

 

maybe better if you copy it to the original place where it should have been:

ProgramFiles/ChemAxon/JChem for Excel/Resources

 

Because if want to have another user logged in the same machine from Program Files the addin will copy across this Basic to the USer home automatically. What Miki wrote was also correct but it means a solution only for 1 user.

 

Viktor

Miklós and Viktor,

Thank you for your replies.

 

I have downloaded and unzipped Basic.zip to the place :ProgramFiles/ChemAxon/JChem for Excel/Resources

Then I reopend excel but the error message (A catastrophic failure has occured on  JCFunctions.xla) has still appeared.

 

The places where these files are is probably incorrect.

JCFunctions.xla is in this place :  ProgramFiles/ChemAxon/JChem for Excel

(ProgramFiles/MicrosoftOffice/Office12/ADDINS as well)

license.cxl is in this place : ProgramFiles/ChemAxon

 

Is that wrong? I am sorry for many troubles.

Kind regard,

Yu

Have you unzipped the package?

Please Unzip the package to your user home as Miklos suggested.

Finally it has been activated..!

Sorry, and thank you very much for your kindnesses.

Kind regards,

Yu

We are sorry for the installer issue coming in the previous patch :(  we are about to fix it ASAP!

6.0.5 is coming soon without having this problem.

That would be fine!

By the way I would like to use Japanese rebbon set.

Could you give me Japanese ver. please if possible?

Attached. Please copy it to your local home "[Your user home]\AppData\Roaming\ChemAxon\JChem for Excel" directory.

 

And rename it with removing the _Japanese postfix to get this : JChemExcelRibbon_Custom.xml

Viktor

Thank you for your quick response, Japanese ver. has run!

Sorry for asking many times ;/

I tried to calculate pKa on a  file but there were some troubles.

 

1.

When I import a file(c6-98.smiles), the name does not be imported to excel sheet.

How can I erase '#NAME?' and  show the name of file (c6-98)?

 

 

2.

To calculate pKa I chose

JChem_Protonation&Partitioning>JCAcidcPka.

What is 'Strength Index'?

I would like to calculate pKa on specific pH. Does not  'Strength Index' mean pH, does it?

 

Hi Yu,

 

When you import the attached file, the structure and smiles string is imported. If you would need the traditional name of this molecule, please insert JCTraditionalName function to a cell from JChem_Naming category.

You can read more in details about pKa calculation in our User's Guide, there are also useful links about the calculation process itself as well:

https://www.chemaxon.com/jchem4excel/userguide/pka_3.html

 

Please, find attached an example file.

 

Hope this helps,

Regards,

Anna

 

I'm still trying to delete '#NAME 

Can we get a workbook with #Name from any of you?

Thanks,

Viktor

I'm so sorry for the delay in my response and thank you for your helps.

I could not calculate some JChem functions on the file I attached.

Hi,

Please, check the Admin's Guide's related topic, if you tried all these possibilities

http://www.chemaxon.com/jchem4excel/adminguide/name__in_cell.html

In the next few days a new version will be released, maybe the best would be to uninstall your current version and re-install 6.0.5.

Anna

Thanks a lot, I could delete '#NAME,

but stiill could not calculate pKa. What is strength index?

I want to calculate pKa in specific pH for many reagents.

Further I have realized  the license expired on 28/08/2013.

Sorry I could calculate pKa with JCAcidicpKa function but how can I calculate pKa on specific pH..?

You can't, pKa is not pH dependent.
Do you want to calculate the protonated form of a molecule (microspecies) on a specific pH? 

Yes!

I want to know the proportion of the protonated form of a molecule on a specific pH.

Hi,

You can use the following functions with JCChemicalTerms function: microspecies, microspeciescount, microspeciesdistribution. (The description of these are here: http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html#protonation_functions )

In JC4XL you have to open JCChemicalTerms function, this is how you can use it:

=JCChemicalTerms(D10;"microspecies('5')";0;"smiles"): returns the structures of specified microspecies (specified by index 0,1,2,3, etc.) on a given pH (5 in this case) in the specified format (in this case SMILES)

=JCChemicalTerms(D10;"microspeciesdistribution('5')";1): returns the percentage of specified microspecies (specified by index 0,1,2,3, etc.) on a given pH (5 in this case)

Hope this helps,

Anna

Sorry, I'm still in trouble as I can't understand how I calculate pKa.

I just understand what those functions related microspecies are.

I have checked about JCChemical Terms. What is 'Expression' and 'ResultIndex'?

 

I recognize that I should  use some function related microspecies as a function argument in other function that calculate pKa.

but I don't know which function is available as I can't understand means of some function arguments.

(For example 'Expression' and 'ResultIndex' as abone, or 'StrengthIndex' as my previous question.)

 

I want to calculate pKa for a major microspecific form of some molecules on pH 7.4.

 

please help me...

best regards,,

Hi Yu1987,

Please find enclosed an example file with chemical terms functions for pKa calculations.

Expression means the chemical terms expression from the "Chemical Terms Reference Table".

ResultIndex and ResultFormat are for those cases when there can be more results, like tautomer calculations, and you can specify the order of the structure you would like to visualize with ResultIndex and specify the format (mol, mrv, etc) in which you would like to visualize.

Anna

Thank you very much  for your kindness and attached file.

Does this formula :f(x)=JCChemicalTerms(A5;"molFormat(majorMs('7.4'), 'smiles')")

return 'the percentage of major microspecies on pH7.4'?

 

or Does it return pKA of major microspecies on pH7.4?

Yu1987 wrote:

Thank you very much  for your kindness and attached file. Does this formula :f(x)=JCChemicalTerms(A5;"molFormat(majorMs('7.4'), 'smiles')") return 'the percentage of major microspecies on pH7.4'?     or Does it return pKA of major microspecies on pH7.4?

This returns the structure of the major microspecies, not the percentage.

In order to calculate pKa for a major microspecific form of some molecules on pH 7.4,

 

First,
I should calculate f(x)=JCChemicalTerms(A5;"molFormat(majorMs('7.4'), 'smiles')") in some cell (ex. B5)

then, using this sturucture()

Then

I should calculate f(x)=JCAcidicpKa(B5;1) in next cell(e.C6)

 

Is it correct?

Yes, it is.

Anna