Jarp - Optimizing parameters

User 204415f4a4

21-12-2005 09:58:29

Hello all,

I am using Jarp to cluster a library of about 10000 compounds. Practically, what is the best way you suggest to optimise the Rmin parameter in NNeib algorithm ?

Thank you.

Best regards,


ChemAxon efa1591b5a

21-12-2005 18:07:32

Hi IsI,

I think there's no better way than trial-and-error. The 'optimal' value depends so much on actual data set that I do not believe there is any practical method to predetermine it's value.

Perhaps one could do a very rigorous error analysis, but that's a big effort.

Hopefully other forum readers can give you some good pieces of advice.

Please share your thoughts and findings with the community after you accomplished this clustering exercise.