OEChargesΒΆ
This namespace contains constants.
Default
The current default charges, which are MMFF94.
None
Removed all partial charges.
Formal
Copies the formal charge field of atoms into the partial charge field.
Initial
Smears unit charges in the partial charge field onto resonance shared atoms.
Gasteiger
Assigns Gasteiger partial charges
MMFF94
Assigns MMFF94 partial charges based.
AM1BCC
AM1 charges with bond-charge correction.
AM1BCCSPt
AM1BCC single-point calculation.
OPLS
OPLS protein dictionary charges.
AM1
AM1 Mulliken charges.
AM1SPt
AM1 single-point calculation.
