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4.46 OEFormalPartialCharges 

void OEFormalPartialCharges(OEMolBase &mol)

Set the partial charge property of each atom in a molecule to its formal charge. This is equivalent of calling OEAtomBase::SetPartialCharge on every atom with the value return from OEAtomBase::GetFormalCharge.

Previous Page Up One Level Next Page OEChem - API Manual
Version 1.3.1
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Previous: 4.45 OEFindRingAtomsAndBonds Up: 4. OEChem Functions Next: 4.47 OEGasteigerInitialCharges
Documentation released on July 30, 2004.