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(s) for a molecule

Usage

eval.desc(molecules, which.desc, verbose=FALSE)

Arguments

molecules A list of references to CDK IAtomContainer objects
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. For a single molecule it will have one row, for multiple molecules it will have an equal number of rows

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.desc.names


[Package rcdk version 2.8.1 Index]