LibraryMCS Clustering - Ring bonds added to source structure

Hi,

I have discovered when running LibraryMCS in version 5.4.0.1 (both programmatically and through the GUI app), that the output seems to set a ring-bond topology property on any of the source structures that have ring bonds.

You can see this easily enough on the demo data set that the LibMCS app has embedded.

Is this intentional? It causes SMILES export to fail since the generated string contains SMARTS features.

Regards,

 

Ahmed Hussain

Hi Hussein, 

this is a know issue which was fixed recently in version 5.4.1.

Miklos

Hi Miklos,

That's fantastic - will upgrade

Thanks very much,

 

Ahmed