rcdk (version 3.4.7.1)

eval.desc: 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

See Also

get.desc.names get.desc.categories

Examples

# NOT RUN {
smiles <- c('CCC', 'c1ccccc1', 'CC(=O)C')
mols <- sapply(smiles, parse.smiles)

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