getprops: Get All Property Values of a Molecule

Description Usage Arguments Value Author(s) See Also Examples

Description

Returns a list of all the properties of a molecule. The names of the list are set to the property names

Usage

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get.properties(molecule)

Arguments

molecule

A Java object of class IAtomContainer or IMolecule

Value

A list of the property values, with names equal to the property names. NULL property values are returned as NA

Author(s)

Rajarshi Guha ([email protected])

See Also

get.property, 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.properties(mol)

rcdk documentation built on April 30, 2018, 5:03 p.m.