eval.atomic.desc {rcdk}R Documentation

Evaluate an Atomic Descriptor

Description

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

Usage

eval.atomic.desc(molecule, which.desc, verbose=FALSE)

Arguments

molecule A reference to a CDK IAtomContainer object
which.desc The fully qualified class name of the descriptor to evaluate or a vector such names
verbose If TRUE, progress will be written to the screen, otherwise the function performs silently

Value

A data.frame is returned.

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.atomic.desc.names get.desc.names eval.desc


[Package rcdk version 2.9.2 Index]