rcdk (version 3.8.1)

set.property: Set a property value of the molecule.

Description

This function sets the value of a keyed property 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

set.property(molecule, key, value)

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. This can be a character, numeric or `jobjRef` R object

Author

Rajarshi Guha ()

See Also

get.property, get.properties, remove.property

Examples

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