How do I select N diverse representatives with min or max property from a tree?

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Andrew Orry

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Dec 9, 2021, 7:54:47 PM12/9/21
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Q How do I select N diverse representatives with min or max property from a tree?
A 

Input: table 't' with chemical structures and molLogP column.
Output: table 't_cent' with 100 representatives with minimal molLogP from each cluster.


make tree t full "UPGMA" split="cl"     # for large tables 'full' option can be replaced with 'compress' to avoid full distance matrix clculation
I_out = Split( t.cluster 100 )   # 100 clusters
split t.cluster r_out
group t.cl t.molLogP "min,"  all "refmin"  header  name="t_cent"   # select centers with minimal molLogP
# group t.cl t.molLogP "max,"  all "refmax"  header  name="t_cent"   # select centers with maximum molLogP

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