getMoleculeNamesFromSDF {Rchemcpp} | R Documentation

## 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.

### Author(s)

Guenter Klambauer <rchemcpp@bioinf.jku.at>

### Examples

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

[Package Rchemcpp version 2.20.1 Index]