rcdk: set.property – R documentation

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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(s)

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')

rcdk

Interface to the 'CDK' Libraries

v3.5.0

LGPL

Authors

Rajarshi Guha [aut, cph], Zachary Charlop-Powers [cre], Emma Schymanski [ctb]

Initial release

2020-03-06