eval.desc {rcdk}R Documentation

Evaluate a Molecular Descriptor

Description

The CDK implements a number of descriptors divided into three main groups - atomic, molecular and bond. This method evaluates the specified molecular descriptor for a molecule

Usage

eval.desc(molecule, which.desc)

Arguments

molecule A reference to a CDK IAtomContainer object
which.desc The fully qualified class name of the descriptor to evaluate

Value

Depending on the nature of the descriptor, a single numeric value or else a numeric vector

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

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


[Package rcdk version 2.6.1 Index]