bool OEAssignPartialCharges(OEChem::OEMolBase &mol, unsigned int method=OECharges::Default, bool noHydrogen=false, bool debug=false) bool OEAssignPartialCharges(OEChem::OEMCMolBase &mol, unsigned int method=OECharges::Default, bool noHydrogen=false, bool debug=false)
This deprecated function will not be developed further. It is being replaced by
OEAssignCharges which provides
more control and greater expandability.
This function sets the partial charge value of each atom in a
molecule. The molecule to be charged is passed as the first
argument. The second argument is the charge model to be used.
These values should be selected from the
OECharges namespace. The third argument is
a boolean for whether the final molecule should have explicit
noHydrogen is set to true, all hydrogens will be
made implicit, and the charge on each heavy atom with attached
hydrogens will be adjusted to be the sum of its original partial
charge and all of the attached hydrogen partial charges. The
debug flag controls the volume of debug information written to
standard error. This function returns a boolean value evaluating
the success of the calculation.
This function is overloaded to accept an
OEMolBase or an
OEMCMolBase. Currently, only
have specialized multiconformer implementations in the
OEMCMolBase overload. For all other charges, the
OEMolBase implementations are identical.