rcdk (version 2.9.21)

do.aromaticity: Perform Aromaticity Detection, atom typing or isotopic configuration

Description

These methods can be used to perform aromaticity detection, atom typing or isotopic configuration on a molecule object. In general, when molecules are loaded via load.molecules these are performed by default. If molecules are obtained via parse.smiles these operations are not performed and so the user should call one or both of these methods to corrrectly configure a molecule.

Usage

do.aromaticity(molecule)
do.typing(molecule)
do.isotopes(molecule)

Arguments

molecule

The molecule on which the operation is to be performed. Should of class jobjRef with a jclass attribute of IAtomContainer

Value

• No return value. If the operations fail an exception is thrown and an error message is printed

See Also

load.molecules, parse.smiles