Package | Description |
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org.openscience.cdk.charges |
Modifier and Type | Class and Description |
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class |
AtomTypeCharges
Assigns charges to atom types.
|
class |
GasteigerMarsiliPartialCharges
The calculation of the Gasteiger Marsili (PEOE) partial charges is based on
(Gasteiger, J. and Marsili, M.. Tetrahedron. 1980. 36).
|
class |
GasteigerPEPEPartialCharges
The calculation of the Gasteiger (PEPE) partial charges is based on
(Saller, H., Quantitative Emperische Modelle fur Elektronische Effekte in Pi-Systemen und fur die Chemische Reaktivitat, 1985, ?Institute?).
|
class |
InductivePartialCharges
The calculation of the inductive partial atomic charges and equalization of
effective electronegativities is based on (Cherkasov, A.. J. Chem. Inf. Comput. Sci.. 2003. 43).
|
class |
MMFF94PartialCharges
The calculation of the MMFF94 partial charges.
|
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