getproperty: Get the Value of a Molecule Property

Description Usage Arguments Value Author(s) See Also Examples

Description

This function retrieves the value of a keyed property that has previously been set on the molecule.

The get.title function is simply a wrapper around get.property that directly provides access to the molecule title.

Usage

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get.property(molecule, key)
get.title(molecule)

Arguments

molecule

A Java object of class IAtomContainer

key

A string naming the property

Value

The value of the property is the key is found else NA. For get.title, the title of the molecule if available otherwise NA

Author(s)

Rajarshi Guha ([email protected])

See Also

get.properties, set.property, remove.property

Examples

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smiles <- 'c1ccccc1'
mol <- parse.smiles(smiles)[[1]]
set.property(mol, 'prop1', 23.45)
set.property(mol, 'prop2', 'inactive')
get.property(mol, 'prop1')

rcdk documentation built on July 21, 2017, 7:18 p.m.