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

In rcdk: Interface to the 'CDK' Libraries

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(s)

Rajarshi Guha ([e-mail])

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')

rcdk documentation built on July 9, 2023, 7:27 p.m.