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diversitysel [2012/10/13 20:23] rkissdiversitysel [2012/10/13 20:42] rkiss
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 ===== Algorithm ===== ===== Algorithm =====
  
-Diversity selection utilizes an optimized implementation of the stepwise elimination algorithm <ref>{{R. J. Taylor, J. Chem. Inf. Comput. Sci., 1995, 35, 59-67.}}</ref>, which can be described as follows:+Diversity selection utilizes an optimized implementation of the stepwise elimination algorithm (R. J. Taylor, J. Chem. Inf. Comput. Sci., 1995, 35, 59-67.), which can be described as follows:
  
   * 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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 1) http://en.wikipedia.org/wiki/Jaccard_index 1) http://en.wikipedia.org/wiki/Jaccard_index
 2) Open Babel v2.3.90 http://openbabel.sourceforge.net/ 2) Open Babel v2.3.90 http://openbabel.sourceforge.net/
-4) +
diversitysel.txt · Last modified: 2016/12/27 21:16 by rkiss