| Suggest: select within cluster by property [message #920] |
Fri, 29 May 2020 04:06  |
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DrCJM
Messages: 5
Registered: September 2019
Location: Australia
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Junior Member |
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Something I'd find really useful, that I can't see how to do at present, is to select compounds after clustering by a particular property. The "representative" compound in a cluster is identified, I assume, as the most "central" compound in the cluster, which is fine. But sometimes I want to select the most active compound in the cluster, or the smallest MW in the cluster etc. etc.
If that's already possible, advice on how would be great!
Otherwise, a method of saying "Select from each cluster by value of property X" is something I'd use a lot.
Cheers,
Craig.
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