rcdk (version 3.4.7.2)

get.property: Get the Value of a Molecule Property

Description

This function retrieves the value of a keyed property that has previously been set on the molecule.

The get.title function is simply a wrapper around get.property that directly provides access to the molecule title.

Usage

get.property(molecule, key)
get.title(molecule)

Arguments

molecule

A Java object of class IAtomContainer

key

A string naming the property

Value

The value of the property is the key is found else NA. For get.title, the title of the molecule if available otherwise NA

See Also

get.properties, set.property, remove.property

Examples

# NOT RUN {
smiles <- 'c1ccccc1'
mol <- parse.smiles(smiles)[[1]]
set.property(mol, 'prop1', 23.45)
set.property(mol, 'prop2', 'inactive')
get.property(mol, 'prop1')
# }