Get a property value of the molecule.

This function retrieves the value of a keyed property that has previously been set on the molecule. Properties enable us to associate arbitrary pieces of data with a molecule. Such data can be text, numeric or a Java object (represented as a `jobjRef`).

Usage

get.property(molecule, key)

Arguments

molecule

The molecule to query. Should be a `jobjRef` representing an `IAtomContainer`

key

The property key as a character string

Value

The value of the property. If there is no property with the specified key, `NA` is returned

See also

set.property, get.properties

Author

Rajarshi Guha (rajarshi.guha@gmail.com)

Examples

mol <- parse.smiles("CC1CC(C=O)CCC1")[[1]]
set.property(mol, 'prop1', 23.45)
set.property(mol, 'prop2', 'inactive')
get.property(mol, 'prop1')
#> [1] 23.45