pubchemFPencoding


Data frame with bit positions and substructure specifications.


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

pubchemFPencoding function

The format is a data frame with 881 rows and 2 columns.

Format

From: ftp://ftp.ncbi.nih.gov/pubchem/specifications/pubchem_fingerprints.txt

Source

Data frame with bit positions and substructure specifications.

pubchemFPencoding: Enncoding of PubChem Fingerprints

Description

Usage

Arguments

Format

Source

References

Examples