sdfsample


First 100 compounds from PubChem SD file: Compound_00650001_00675000.sdf.gz


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

sdfsample function

Format

ftp://ftp.ncbi.nih.gov/pubchem/Compound/CURRENT-Full/SDF/Compound_00650001_00675000.sdf.gz

Source

First 100 compounds from PubChem SD file: Compound_00650001_00675000.sdf.gz

sdfsample: SD file in `SDFset` object

Description

Usage

Arguments

Format

Source

Details

References

Examples