remove.property: Remove a property associated with a molecule.

In rcdk: Interface to the 'CDK' Libraries

Remove a property associated with a molecule.

Description

In this context a property is a value associated with a key and stored with the molecule. This methd will remove the property defined by the key. If there is such key, a warning is raised.

Usage

remove.property(molecule, key)

Arguments

molecule	The molecule to query. Should be a 'jobjRef' representing an 'IAtomContainer'
key	The property key as a character string

Author(s)

Rajarshi Guha ([e-mail])

See Also

set.property, get.property, get.properties

Examples

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

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