Package | Description |
---|---|
org.openscience.cdk.charges |
Modifier and Type | Class and Description |
---|---|
class |
AtomTypeCharges
Assigns charges to atom types.
|
class |
GasteigerMarsiliPartialCharges
The calculation of the Gasteiger Marsili (PEOE) partial charges is based on
.
|
class |
GasteigerPEPEPartialCharges
The calculation of the Gasteiger (PEPE) partial charges is based on
.
|
class |
InductivePartialCharges
The calculation of the inductive partial atomic charges and equalization of
effective electronegativities is based on .
|
class |
MMFF94PartialCharges
The calculation of the MMFF94 partial charges.
|