How can i do clustering of 500 compounds

Sir i have a list of 500 compounds and i want to cluster them in a group.

Please help

Hello,

depending on what your particular needs are, one way for you could be using JKlustor.

How exactly do you want to group the compounds? Based on some molecular properties, or based on structure similarities or some different criteria?

Wishing all the best

David

Dear sir

I want to do it on the basis of similarity search

Hi,

I while back I suggested this feature enhancement, which ties in to this question:

Feature request 14

Hi,

I have previously used a no longer supported cheminformatics system
where it was possible to perform a chemical clustering directly on the
structures that were obtained as a query result. So there was no need to
export the results and do the clustering elsewhere, all you had to do
was right-click on the results table and choose 'Cluster by
fingerprints...'. I feel this would be a great enhancement to IJC and
suspect that all the technical requirements to do this are basically in
place.

Best,

Evert

Hi,

there is a possibility to create permanent list or query as described here:

https://docs.chemaxon.com/display/instantjchem/List+and+Query+Management 

unfortunately IJC doesn't have one-click funkcionality for this action.

Hope it helps

All best

Bastik

evehom wrote:

Hi, I while back I suggested this feature enhancement, which ties in to this question: Feature request 14 Hi, I have previously used a no longer supported cheminformatics system where it was possible to perform a chemical clustering directly on the structures that were obtained as a query result. So there was no need to export the results and do the clustering elsewhere, all you had to do was right-click on the results table and choose 'Cluster by fingerprints...'. I feel this would be a great enhancement to IJC and suspect that all the technical requirements to do this are basically in place. Best, Evert

Hi,

It's been almost a year since I proposed this enhancement. Is anything along these lines under development? I'm convinced a lot of medicinal chemists would like to see something like this!

Best,

Evert

Dear Evert,

first of all, thank you for the feature proposal. I can understand its value but unfortunately at this moment we are not able to handle the amount of other features with higher priority while keeping up to the high quality standards of the software.

Best regards,

Karla