Rchemcpp (version 2.10.0)

getMoleculeNamesFromSDF: getMoleculeNamesFromSDF - a helper function

Description

This function helps to extract a certain property from an SDF file. Usually the molecule class, like "active/non-active" or a property of the molecule, like "biological activity", is also stored in the SDF file. These values often serve as targets for a prediction task. This function is a small wrapper that extracts the information.

Usage

getMoleculeNamesFromSDF(sdfile)

Arguments

sdfile

A character containing the name of the SDF file.

Value

A character vector with one name per molecule.

Examples

sdfolder <- system.file("extdata",package="Rchemcpp")
sdf <- list.files(sdfolder,full.names=TRUE,pattern="small")
moleculeNames <- getMoleculeNamesFromSDF(sdf)