ops: Perform Aromaticity Detection, atom typing or isotopic...

Description Usage Arguments Value Author(s) See Also

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

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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

Author(s)

Rajarshi Guha ([email protected])

See Also

load.molecules, parse.smiles


rcdk documentation built on Sept. 26, 2018, 9:05 a.m.