rcdk (version 3.5.0)

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.

See Also

set.property, get.property, remove.property

Examples

# NOT RUN {
mol <- parse.smiles("CC1CC(C=O)CCC1")[[1]]
set.property(mol, 'prop1', 23.45)
set.property(mol, 'prop2', 'inactive')
get.properties(mol)
# }