getMoleculePropertyFromSDF: getMoleculePropertyFromSDF - a helper function

In Rchemcpp: Similarity measures for chemical compounds

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 <[e-mail]>

Examples

sdfolder <- system.file("extdata",package="Rchemcpp")
sdf <- list.files(sdfolder,full.names=TRUE,pattern="tiny")
activity <- getMoleculePropertyFromSDF(sdf,"Activity")

Rchemcpp documentation built on May 6, 2019, 4:58 a.m.