Using Standardizer functions to map reactions in JChem/Excel

Hello,

I am using the 'JCStandardizeStructure' function in JChem for Excel to map reactions in SMIRKS strings.

For example, "=JCStandardizeStructure(A1,mapreaction)" maps the reaction correctly but can I add something to specify the action to map changing atoms only rather than the complete mapping?

Thanks and regards,

Tim Ritchie.

Hi Tim,

Yes, there is a possibility in Standardizer and it is available in JChem for Excel. You can use it the following way:

=JCStandardizeStructure(A1;"mapreaction:MappingStyle='CHANGING'")

You can find the documentation of MapReactions actionstring here:

https://docs.chemaxon.com/display/standardizer/Map+Reaction

Hope this helps, but let me know, if you further questions.

Regards,

Anna

Hello Anna,

The formula did not work with the semicolon.

It worked with a comma in place of the semicolon but this produced full mapping of all atoms.

Regards,

Tim.

=JCStandardizeStructure(A1,"mapreaction:MappingStyle='CHANGING'")

Hi Tim,

The semicolon-comma issue is probably related to the
differences in our regional settings: I am using Hungarian, you are
using UK.

I created a file with an example reaction with UK
settings, for me this works with comma. Please, have a look at the
attached XL file, or please, send us your file if it is not
confidential.

Anna

Hi Anna,

Could you post a screenshot of what you see in Excel please?

For me, both examples in your spreadsheet show complete mapping.

Regards, Tim.

Please find attached the screenshot.

Anna

Hi Anna,

On my computer, both formulae show complete atom mapping...

I'm using JChem for Excel version 5.11.4.886.

Regards,

Tim.

Hi Tim,

I was able to reproduce this error in 5.11.4.886, but this was fixed in later versions, so please, upgrade to our latest release:

http://www.chemaxon.com/download/jchem-for-office/#jc4xl

Please note, that there are different installers for 32 and 64-bit version of MS Office.

Regards,

Anna