getMoleculePropertyFromSDF {Rchemcpp} | R Documentation

## getMoleculePropertyFromSDF - 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

      getMoleculePropertyFromSDF(sdfile,property)

### Arguments

`sdfile` | A character containing the name of the SDF file.
`property` | The name of the slot in the SDF.

### Value

A character vector with one value 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="tiny")
    activity <- getMoleculePropertyFromSDF(sdf,"Activity")

[Package Rchemcpp version 2.22.0 Index]