getMoleculeNamesFromSDF: getMoleculeNamesFromSDF - a helper function

Description Usage Arguments Value Author(s) Examples

View source: R/getMoleculeNamesFromSDF.R

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

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Arguments

sdfile

A character containing the name of the SDF file.

Value

A character vector with one name per molecule.

Author(s)

Guenter Klambauer <[email protected]>

Examples

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

Rchemcpp documentation built on May 2, 2018, 3:16 a.m.