tautomer in overlap analysis

Hello

I use InstantJChem 5.10.0. In overlap Analysis, the Tautomer option is not reachable for Duplicate search (greyed buttons). Is there something to tune to have access to this function?

Thank you a lot!

veronique

Hi Veronique,

I just tried this and the radio button was accessible.

Could this be a case of tautomer license registration ?

Thanks,

Daniel.

DanielSButler wrote:

Hi Veronique, I just tried this and the radio button was accessible. Could this be a case of tautomer license registration ? Thanks, Daniel.

The "tautomer checking" combined with "duplicates" works while importing an sdf, but not possible in Overlap Analysis. And I can't find any line in the license.cxl file concerning tautomer license registration. How can I check this?

veronique

Hi,

 

From IJC open help > licenses and in the license manager window you will see "Product license details". 

Under this folder you can see all the licenses that you have installed.

http://www.chemaxon.com/marvin-archive/5_1_0/marvin/help/chemicalterms/LicenseInfo.html

Please see that you have the Isomers plugin group.

Thanks,

 

Daniel.

Hi Veronique,

We have now managed to identify the valid use cases where by we can see the radio box being greyed out in the overlap analysis.

1. If you create a structure entity that is of type query structures then the tautomer option is not available for overlap, since that cannot be applied to query molecules - I think this applies to the target entity in the overlap.

2. If you create a structure entity that is of type molecules but do not check the "tautomer duplicate" option at entity create time, then the tautomer option is not available for overlap - I think this applies to the target entity in the overlap.

We will check our docs to makes sure this information is clear.

Thanks,

Daniel.