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 single IAtomContainer object or 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 the number of rows equal to the number of molecules

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.desc.names get.desc.categories

Examples

smiles <- c('CCC', 'c1ccccc1', 'CC(=O)C')
mols <- sapply(smiles, parse.smiles)

dnames <- get.desc.names('topological')
descs <- eval.desc(mols, dnames, verbose=TRUE)

[Package rcdk version 2.9.2 Index]