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subsets [2016/12/27 20:58] – rkisssubsets [2016/12/27 21:07] – rkiss
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 The [[https://mcule.com/database/|downloadable files]] contain the compounds in diversity order i.e. the first N compounds represent the most dissimilar N compounds. This means that if you want to further narrow down the number of compounds you can keep the first X compounds of the files and they will be the most dissimilar ones. The [[https://mcule.com/database/|downloadable files]] contain the compounds in diversity order i.e. the first N compounds represent the most dissimilar N compounds. This means that if you want to further narrow down the number of compounds you can keep the first X compounds of the files and they will be the most dissimilar ones.
  
-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 subsets:+Structural similarity was measured by Tanimoto coefficient (TC) between FP2 linear fingerprints generated by [[http://jcheminf.springeropen.com/articles/10.1186/1758-2946-3-33|OpenBabel]]. The combinations of the following algorithms were applied to extract the most dissimilar subsets:
   * we used sphere exclusion to eliminate highly similar compounds to reduce the input size where needed   * we used sphere exclusion to eliminate highly similar compounds to reduce the input size where needed
   * then [[diversitysel|stepwise elimination]] was applied to obtain the most dissimilar compounds   * then [[diversitysel|stepwise elimination]] was applied to obtain the most dissimilar compounds
subsets.txt · Last modified: 2016/12/27 21:23 by rkiss