Package | Description |
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org.openscience.cdk.qsar.descriptors.atomic |
Modifier and Type | Class and Description |
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class |
IPAtomicHOSEDescriptor
This class returns the ionization potential of an atom containg lone
pair electrons.
|
class |
IPAtomicLearningDescriptor
This class returns the ionization potential of an atom containing lone
pair electrons.
|
class |
PartialPiChargeDescriptor
The calculation of pi partial charges in pi-bonded systems of an heavy
atom was made by Saller-Gasteiger.
|
class |
PartialSigmaChargeDescriptor
The calculation of sigma partial charges in sigma-bonded systems of an heavy atom
was made by Marsilli-Gasteiger.
|
class |
PartialTChargeMMFF94Descriptor
The calculation of total partial charges of an heavy atom is based on MMFF94 model.
|
class |
PartialTChargePEOEDescriptor
The calculation of total partial charges of an heavy atom is based on
Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger.
|
class |
ProtonAffinityHOSEDescriptor
This class returns the proton affinity of an atom containing.
|