rcdk: get.properties – R documentation

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get.properties

Get all properties associated with a molecule.

Description

In this context a property is a value associated with a key and stored with the molecule. This methd returns a list of all the properties of a molecule. The names of the list are set to the property names.

Usage

get.properties(molecule)

Arguments

molecule

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

Value

A named 'list' with the property values. Element names are the keys for each property. If no properties have been defined, an empty list.

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.properties(mol)

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