diversitysel
Differences
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diversitysel [2012/10/15 07:52] – rkiss | diversitysel [2016/12/27 21:16] (current) – [Algorithm] rkiss | ||
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====== Diversity selection ====== | ====== Diversity selection ====== | ||
- | {{:divsel.png?800|}} | + | {{:divsel_new2.png?800|}} |
This filter selects the most diverse (dissimilar) molecules from collections by eliminating the closest analogs. Diversity selection reduces the size of the input collection and maximizes the coverage of the chemical space at the same time. | This filter selects the most diverse (dissimilar) molecules from collections by eliminating the closest analogs. Diversity selection reduces the size of the input collection and maximizes the coverage of the chemical space at the same time. | ||
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* Process the matrix elements as follows: | * Process the matrix elements as follows: | ||
- Select the largest off-diagonal element in the similarity matrix | - Select the largest off-diagonal element in the similarity matrix | ||
- | - Eliminate | + | - Eliminates |
- Go to step 1. if off-diagonal elements remained | - Go to step 1. if off-diagonal elements remained | ||
- Sort the list of eliminated molecules by similarity values associated to the elimination steps in increasing order | - Sort the list of eliminated molecules by similarity values associated to the elimination steps in increasing order |
diversitysel.txt · Last modified: 2016/12/27 21:16 by rkiss