get.desc.values {rcdk}R Documentation

Extract Descriptor Values

Description

The result of a call to a CDK Descriptor class is a DescriptorValue object which contains a variety of information. For modeling purposes we are interested in extracting the numerical values, which may be a single number of a vector of numbers. This function encapsulates the calls to the CDK library to extract the numerical values

Usage

get.desc.values(dval)

Arguments

dval A Java object obtained by a call to the calculate method of a CDK Descriptor class

Value

A numeric of one or more elements

Author(s)

Rajarshi Guha (rguha@indiana.edu)


[Package rcdk version 2.4 Index]