get.total.charge

get.total.formal.charge

charge

A Java object of class <code>IAtomContainer</code>

molecule

<code>get.total.charge</code> returns the summed partial charges for a molecule
and <code>get.total.formal.charge</code> returns the summed formal charges. Currently,
if one or more partial charges are unset, the function simply returns
the sum of formal charges (via <code>get.total.formal.charge</code>). This is slightly
different from how the CDK evaluates the total charge of a molecule (via
AtomContainerManipulator.getTotalCharge()), but is in line with how OEChem
determines net charge on a molecule.
In general, you will want to use the <code>get.total.charge</code> function.

programming

Allows the user to access functionality in the
'CDK', a Java framework for chemoinformatics. This allows the user to load
molecules, evaluate fingerprints, calculate molecular descriptors and so on.
In addition, the 'CDK' API allows the user to view structures in 2D.

Zachary CharlopPowers

rcdk

Interface to the 'CDK' Libraries

Rajarshi Guha

Zachary Charlop-Powers

Emma Schymanski

get.total.charge function

Get the Total Charges for the Molecule — get.total.charge

Get the Total Charges for the Molecule

get.total.charge: Get the Total Charges for the Molecule

Description

Usage

Arguments

Value