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Pairwise molecular similarities between DrugBank compounds

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posted on 18.05.2015, 22:46 by Daniel HimmelsteinDaniel Himmelstein, Leo BrueggemanLeo Brueggeman, Sergio BaranziniSergio Baranzini

Molecular similarities were calculated between pairs of DrugBank compounds using structures from the DrugBank SDF download. First, a Morgan (circular) fingerprint with radius 2 was calculated for each compound. Dice coefficients were used to quantify fingerprint similarity.

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http://nbviewer.ipython.org/github/dhimmel/drugbank/blob/9eb1e15ada5e6579e5aea1cae784c10602037b05/similarity.ipynb

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Pairwise molecular similarities between DrugBank compounds

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