User 8c57fe7217
31-01-2014 14:08:43
When doing a similarity search In InstantJChem:
1. What features are being compared in the "chemical hashed fingerprint"?
2. If I set the Tanimoto coefficient to, say, >/= 0.75, is it possible to have the individual values of the Tanimoto coefficient displayed as an additional column in the spreadsheet or grid? For example, I would like to know that some of my structures have a Tanimoto coefficient of 0.75 whereas others might be 0.80 or 0.95, etc.
Thank you.
ChemAxon 2bdd02d1e5
03-02-2014 10:33:21
Hi, I can only answer the question #2.
It's not possible to display more coefficients when performing substructure search.
There is possible workaround by using Chemical Terms fields:
http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html#dissimilarity_functions
Unfortunately this means that you have to create several columns for a single query to be able to compare the results.
For #1, my colleagues with better understanding of similarity search will answer you soon.
Cheers,
Filip
ChemAxon abe887c64e
03-02-2014 11:09:19
Hi, please find here detailed information about chemical hashed fingerprint generation applied in ChemAxon's products.
Best regards,
Krisztina