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Export .xls to .sdf with multiple columns not working
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Dario

Joined: 21 Jun 2016
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Link to postPosted: Tue Jun 21, 2016 4:49 pmPost subject: Export .xls to .sdf with multiple columns not working Reply with quote

I'm trying to convert an .xls sheet with smiles in the first column, followed by several properties into an .sdf file by using the JChem Excel extension.

I've tried to open the sheet and then directly export it, but then there is the feedback that no structures could be found.

Then i've tried to first import the sheet, which worked but when i wanted to export it, it always generated an empty .sdf file?

Is it even possible to create an .sdf file with properties in columns?

Also, i have the #NAME? issue when importing the sheet.

Can anybody help me out? Many thanks!

 

 

gkovacs
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Joined: 06 Oct 2011
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Link to postPosted: Tue Jun 21, 2016 10:02 pmPost subject: Reply with quote

 

 Dear Dario,

 

Please try to activate JChemExcel Functions in MS Excel:

File > Options > AddIns > ExcelAddIns > Automation > select JChemExcelFunctions > OK

Check this forum post for futher help, please:

https://www.chemaxon.com/forum/viewpost63864.html#63864

 

Anyway, you cannot export SMILES strings directly into an SDF file using JChem for Excel. You have to convert SMILES strings to structures first:

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

Then you will be able to export structures into different file formats easily:

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

 

I hope it helps.

Regards,

Gergely

Dario

Joined: 21 Jun 2016
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Link to postPosted: Wed Jun 22, 2016 8:45 amPost subject: Reply with quote

EDIT: It now works. I found out that the problem was the formatting of the cell. you have to format the cell as "Standard" (instead of "Text", which was as default in my .xls file)

 

 

Dear Gergely,

 

Many thanks for your help. JChemExcel Functions are now all properly installed as you suggested it. 

But i'm still stuck with exporting them. I first converted SMILES into Structures resulting a column with Strings like this: «JCSYSStructure("636AD74DJTH47S9"). But in the export dialogue under Worksheet, there shows up the follwing error message: «Structures not found in the first 20 rows or structure column header is empty, please make a selection for export.»

Can you maybe help me out with it? I didn't find a similar issue in the support community

Henry

Joined: 07 May 2011
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Link to postPosted: Tue Jul 05, 2016 8:48 pmPost subject: Same Problem - Export .xls to .sdf not working. Reply with quote

I am having the same issue as Dario (saintbeard) where after I drew the structures I can't export them to an .sdf file. I have used this before many times with no issue. Please help!

Thanks,

Henry

Akos
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Link to postPosted: Wed Jul 06, 2016 1:28 pmPost subject: Reply with quote

Hi Henry,

Can you please tell us what is the error message? Is it the same as for Dario?

Thanks and best regards,

Akos

Henry

Joined: 07 May 2011
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Link to postPosted: Wed Jul 06, 2016 3:42 pmPost subject: Export .xls to .sdf with multiple columns not working Reply with quote

I am not getting an error message. When attempting to convert SMILES to a structure, excel freezes and shuts off. This is different from yesterday when you could see the structures and import them. The problem was you would get a .sdf file with 0kb or empty. Is there another way to export a .sdf file using Chemaxon?

Thanks,

Henry

Akos
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Link to postPosted: Wed Jul 06, 2016 4:20 pmPost subject: Reply with quote

Hi Henry,

The export issue might be related to incorrect loading of Addins in Excel. Could you please check them according to this topic?:

https://www.chemaxon.com/forum/viewpost64359.html#64359

Also, what is the version number of your JC4XL?

Regarding export from other CXN products, you can also do that in:

- MarvinView

- InstantJChem

- from command line using molconvert

Best regards,

Akos

Henry

Joined: 07 May 2011
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Link to postPosted: Wed Jul 06, 2016 5:22 pmPost subject: Same Problem - Export .xls to .sdf not working. Reply with quote

Hi, The version of JC4XL I have is 16.3.2800.674. I tried all the add-in steps and the SMILES will convert to structures but them Excel shuts off and restarts to a blank screen. Should I reinstall JC4XL?

Henry

Akos
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Link to postPosted: Thu Jul 07, 2016 5:59 pmPost subject: Re: Same Problem - Export .xls to .sdf not working. Reply with quote

henryphd11 wrote:

I tried all the add-in steps

and now you see the JCXL addins like this?:

COM Add-ins:

- CXNSharedAddin

- JChemExcel JChemExcelAddin

Excel Add-ins:

- Jcfunctions

- JChemExcel Functions

 

Also: what other addins are active? Could you please send a snapshot?

Thanks,

Akos

Henry

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Link to postPosted: Thu Jul 07, 2016 9:47 pmPost subject: Same Problem - Export .xls to .sdf not working. Reply with quote

I have the first three shown in the photo. I don't see these Excel Add-ins:

- Jcfunctions

- JChemExcel Functions

Can you assist me in locating or adding them.

Thanks,

Henry




 Filename: JC4XL Addins HN.jpeg    Filesize: 2.78 KB    Viewed: 24593 Time(s)
 Description:  
JC4XL Addins HN.jpeg
Akos
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Link to postPosted: Fri Jul 08, 2016 10:27 amPost subject: Re: Same Problem - Export .xls to .sdf not working. Reply with quote

henryphd11 wrote:

I have the first three shown in the photo. I don't see these Excel Add-ins:

- Jcfunctions

- JChemExcel Functions

Can you assist me in locating or adding them.

In my previous post to this topic you find the link where it is described. Please follow the steps in that.

Also, the jpeg you have attached is corrupt... anyway, I think the source of the issue is that the JChemExcel Functions Add-in is not loaded as Excel Add-in.

Best regards,

Akos

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