User Tools

Site Tools


diversitysel

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
diversitysel [2013/02/27 15:36]
rkiss
diversitysel [2016/12/27 22:16]
rkiss [Algorithm]
Line 1: Line 1:
 ====== Diversity selection ====== ====== Diversity selection ======
  
-{{:divsel_new.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.
Line 54: Line 54:
   * 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 ​one molecule of the most similar molecule pair randomly+  - Eliminates ​one molecule of the most similar molecule pair randomly
   - 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 ยท Last modified: 2016/12/27 22:16 by rkiss