rcdk (version 3.1.8.1)

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

smiles <- 'c1ccccc1'
mol <- parse.smiles(smiles)[[1]]
set.property(mol, 'prop1', 23.45)
set.property(mol, 'prop2', 'inactive')
get.property(mol, 'prop1')