How to access Tanimoto rankings of query results

User 0f56145b6c

14-09-2009 19:25:15

A similarity search lists several targets in the order of their similarity to the query chemical, but the underlying Tanimoto indices are not displayed.  How to access these indices?

ChemAxon fa971619eb

14-09-2009 20:33:30

There is no way to do this at present. We do plan to allow this in future, but its more compelx that it might at first appear.


Were you wanting just to be able to view the values, or were you wanting to be able to search and sort by them?


Tim

User 0f56145b6c

15-09-2009 11:37:14










tdudgeon wrote:

There is no way to do this at present. We do plan to allow this in future, but its more compelx that it might at first appear.


Were you wanting just to be able to view the values, or were you wanting to be able to search and sort by them?


Tim


Just to view the values, and use them, for example, as weights in a knn property estimation calculation.



 

ChemAxon fa971619eb

17-09-2009 14:55:42

Thanks for the info. We will investigate how to do this, but as I mentioned it is more complex that it might at first seem.


One thing that might work for you is to add a chemical terms field that calculates the similarity to a specific structure. You do with with a chemical tersm function like this:


dissimilarity('CF', 'c1ccccc1')


or


1- dissimilarity('CF', 'c1ccccc1')


if you want the similarity rather than the dissimilarity. And of course change the smiles string from benzene to your query structure!


More details on the dissimilarity function can be found here:


http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html#dissimilarity_functions


Of course this is not so flexible as its specific for a single structure, but you can update the expression toa  different structure if you wish and recalculate.


Tim