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Workflow Count the number of MetaPrint2D predicted ... (1)

Created: 04/08/10 @ 16:41:35 | Last updated: 04/08/10 @ 16:42:15

Credits: User Egon Willighagen

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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 MetaPrint2D (doi: 10.1186/1471-2105-11-362) is used to calculate the number of red, orange, and green markers that indicate how likely an atom in the drug is metabolized (read the paper for the fine prints). It counts them for each molecule and reports them, as a set of three molecular descriptors that could potentially correlate with how well the molecule is metabolized (hypothesis).

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