diversity_selection
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| diversity_selection [2012/07/02 20:47] – [Default options] rkiss | diversity_selection [2012/07/02 20:50] – [Algorithm] rkiss | ||
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| ==== Algorithm ==== | ==== Algorithm ==== | ||
| - | We use 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: | + | We use 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 | ||