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--- diversitysel [2012/10/13 20:25] – rkiss
+++ diversitysel [2012/10/14 07:29] – rkiss
@@ Line 48: / Line 48: @@
 ===== 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
@@ Line 58: / Line 58: @@
   - 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.
-) http://en.wikipedia.org/wiki/Jaccard_index
-) Open Babel v2.3.90 http://openbabel.sourceforge.net/
-====== References ======
-{{Reflist|2}}