peleffy.forcefield.calculators.GasteigerCalculator

class peleffy.forcefield.calculators.GasteigerCalculator(molecule)

Implementation of the gasteiger partial charge calculator (using RDKit).

__init__(molecule)

It initiates a PartialChargeCalculator object.

Parameters

molecule (a peleffy.topology.Molecule) – The partial charges of this Molecule object will be calculated

assign_partial_charges(parameters)

Given a parameter wrapper, it computes the partial charges and assigns them to it.

Parameters

parameters (a peleffy.forcefield.parameters.BaseParameterWrapper object) – The parameter wrapper containing the parameters generated with the current force field and where the partial charges will be assigned

get_partial_charges()

It returns the partial charges that correspond to the molecule’s atoms.

Returns

charges – The array of partial charges

Return type

simtk.unit.Quantity

Attributes

molecule	The peleffy’s Molecule.
name