diversitysel
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- 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 | ||
- 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). | ||
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- | The average run time for 10,000 input molecules is about a minute. | ||
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- | 1) http:// | ||
- | 2) Open Babel v2.3.90 http:// | ||
diversitysel.txt · Last modified: 2016/12/27 21:16 by rkiss