diversitysel
Differences
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diversitysel [2012/10/13 20:23] – rkiss | diversitysel [2012/10/14 07:29] – rkiss | ||
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===== Algorithm ===== | ===== Algorithm ===== | ||
- | Diversity selection utilizes an optimized implementation of the stepwise elimination algorithm | + | Diversity selection utilizes an optimized implementation of the stepwise elimination algorithm |
* Calculate the similarity matrix of the molecules in the input collection | * Calculate the similarity matrix of the molecules in the input collection | ||
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- During this process, the size of the collection is reduced while the diversity of the collection is increased. Each elimination step filters out one molecule that has close analogues in the remaining set. As a result, the remaining molecules will have a decreased similarity (increased diversity). | - During this process, the size of the collection is reduced while the diversity of the collection is increased. Each elimination step filters out one molecule that has close analogues in the remaining set. As a result, the remaining molecules will have a decreased similarity (increased diversity). | ||
- | The average run time for 10,000 input molecules is about a minute. | ||
- | |||
- | 1) http:// | ||
- | 2) Open Babel v2.3.90 http:// | ||
- | 4) |
diversitysel.txt · Last modified: 2016/12/27 21:16 by rkiss