do.aromaticity {rcdk}R Documentation

Perform Aromaticity Detection or Atom Typing

Description

These methods can be used to perform aromaticity detection or atom typing (or both) 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)

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

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

load.molecules, parse.smiles


[Package rcdk version 2.9.2 Index]