5.3 OECharges Namespace

namespace OECharges {
static const unsigned int Default     = 0;
static const unsigned int None        = 1;
static const unsigned int Formal      = 2;
static const unsigned int Initial     = 3;
static const unsigned int Gasteiger   = 4;
static const unsigned int MMFF94      = 5;
static const unsigned int AM1BCC      = 6;
static const unsigned int AM1BCCSPt   = 7;
static const unsigned int OPLS        = 8;
static const unsigned int AM1         = 9;
static const unsigned int AM1SPt      = 10;
}

Each of these partial charge methods is dependent on the formal charges and protonation states of the ligand already being determined.

OECharges::Default: The current default charges or MMFF.
OECharges::None: Removed all partial charges.
OECharges::Formal: Copies the formal charge field of atoms into the partial charge field.
OECharges::Initial: Smears unit charges in the partial charge field onto resonance shared atoms.
OECharges::Gasteiger: Assigns Gasteiger partial charges.
OECharges::MMFF94: Assigns MMFF94 partial charges based.
OECharges::AM1BCC: AM1 charges with bond-charge correction.
OECharges::AM1BCCSPt: AM1BCC single-point calculation.
OECharges::OPLS: OPLS protein dictionary charges.
OECharges::AM1: AM1 Mulliken charges.
OECharges::AM1SPt: AM1 single-point calculation.

				QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization