Calculating MEQI keys

Groups Cheminformatics
1

Has anyone seen a node or workflow for the calculation of MEQI (Molecular EQuivalence Indices) keys? I would like to generate them for a set of compounds, and I am hoping not to have to implement the algorithm myself.

Thanks,

 

Ben

 

 

 

 

Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries

Yong-Jin Xu and Mark Johnson *

Discovery Medicinal Chemistry, Pharmacia Corporation, St. Louis, Missouri 63167, and Pannanugget Consulting, Kalamazoo, Michigan 49006

J. Chem. Inf. Comput. Sci., 2002, 42 (4), pp 912–926

2

I just spent a couple of minutes trying to google for the MEQI program, but didn't find anything. If you can find it as an executable then you are able to use the External Tool node to execute the program from KNIME Analytics Platform, and pull the result back into the workflow. Otherwise if you can find the algorithm coded in Java, Python or R then you can use the corresponding snippet nodes to execute the algorithm.