subsets
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subsets [2016/12/27 20:58] – rkiss | subsets [2016/12/27 21:19] – rkiss | ||
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The [[https:// | The [[https:// | ||
- | Structural similarity was measured by Tanimoto coefficient (TC) between FP2 linear fingerprints generated by OpenBabel. The combinations of the following algorithms were applied to extract the most dissimilar | + | Structural similarity was measured by Tanimoto coefficient (TC) between FP2 linear fingerprints generated by [[http:// |
- | * we used sphere exclusion to eliminate highly similar compounds to reduce the input size where needed | + | * sphere exclusion: to quickly |
- | * then [[diversitysel|stepwise elimination]] | + | * [[diversitysel|stepwise elimination]]: a more thorough algorithm that eliminates one molecule of the most similar molecule pairs |
- | In sphere exclusion we used the stock compounds first as " | + | In sphere exclusion we used the in-stock compounds first as " |
===== Subsets ===== | ===== Subsets ===== |
subsets.txt · Last modified: 2016/12/27 21:23 by rkiss