apfp


Ranked set of 4096 most frequent atom pairs observed in the compound collection from DrugBank with a MW < 1000. Their atom pairs were generated with the <code>sdf2ap</code> function. The provided data frame is sorted row-wise by atom pair frequency and only the 4096 most frequent atom pairs are included. This data set can be used as predefined atom pair selection when computing atom pair fingerprints with the <code>desc2fp</code> function.


datasets

ChemmineR is a cheminformatics package for analyzing drug-like small molecule data in R. Its latest version contains functions for efficient processing of large numbers of molecules, physicochemical/structural property predictions, structural similarity searching, classification and clustering of compound libraries with a wide spectrum of algorithms. In addition, it offers visualization functions for compound clustering results and chemical structures.

Thomas Girke

ChemmineR

Cheminformatics Toolkit for R

apfp function

Object of class <code>data.frame</code>. First column contains atom pair (AP) IDs and the second column their frequency in DrugBank compounds.

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Source

Ranked set of 4096 most frequent atom pairs observed in the compound collection from DrugBank with a MW < 1000. Their atom pairs were generated with the <code>sdf2ap</code> function. The provided data frame is sorted row-wise by atom pair frequency and only the 4096 most frequent atom pairs are included. This data set can be used as predefined atom pair selection when computing atom pair fingerprints with the <code>desc2fp</code> function.

apfp: Frequent Atom Pairs

Description

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Examples