So much to do, so little time

Trying to squeeze sense out of chemical data

Update to the fingerprint Package

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I’ve just uploaded a new version of the fingerprint package (v3.3) to CRAN that implements some ideas described in Nisius and Bajorath. First, the balance method generates “balanced code” fingerprints, which given an input fingerprint of N bits, returns a new fingerprint of 2N bits, such that the bit density is exactly 50%. Second, bit.importance is a method to evaluate the importance of each bit in a fingerprint, in terms of the Kullback-Liebler divergence between a collection of actives and background molecules. In other words, the method ranks the bits in terms of their ability to discriminate between the actives and the background molecules.

Written by Rajarshi Guha

June 3rd, 2010 at 1:07 am

One Response to 'Update to the fingerprint Package'

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  1. Hi Rajarshi,

    This is great, thanks. It would be useful if you included brief examples of the supported fingerprint formats. This way people could reformat other fingerprints to work with the package.

    Pat Walters

    13 Jun 10 at 6:19 pm

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