get.desc.engine {rcdk}R Documentation

Get the Descriptor Engine

Description

The CDK DescriptorEngine class allows automated calculation of all available descriptors of a specified type. Note that this may not be a good idea under R since certain descriptors may throw exceptions which cannot be easily caught in rJava. However it is possible to obtaina a variety of information from this object such as the class names of the available descriptors, instances of these descriptors and so on.

Usage

get.desc.engine(type = 'molecular')

Arguments

type A character argument indicating the type of descriptors to consider. Possible values are: bond, atomic, molecular

Value

A DescriptorEngine object

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.desc.classnames, eval.desc, get.desc.values


[Package rcdk version 2.6.1 Index]