Package | Description |
---|---|
org.openscience.cdk.qsar | |
org.openscience.cdk.qsar.descriptors.bond |
Modifier and Type | Class and Description |
---|---|
class |
AbstractBondDescriptor
Abstract bond descriptor class with helper functions for descriptors
that require the whole molecule to calculate the descriptor values,
which in turn need to be cached for all bonds, so that they can be
retrieved one by one.
|
Modifier and Type | Class and Description |
---|---|
class |
AtomicNumberDifferenceDescriptor
Describes the imbalance in atomic number of the IBond.
|
class |
BondPartialPiChargeDescriptor
The calculation of bond-pi Partial charge is calculated
determining the difference the Partial Pi Charge on atoms
A and B of a bond.
|
class |
BondPartialSigmaChargeDescriptor
The calculation of bond-sigma Partial charge is calculated
determining the difference the Partial Sigma Charge on atoms
A and B of a bond.
|
class |
BondPartialTChargeDescriptor
The calculation of bond total Partial charge is calculated
determining the difference the Partial Total Charge on atoms
A and B of a bond.
|
class |
BondSigmaElectronegativityDescriptor
The calculation of bond-Polarizability is calculated determining the
difference the Sigma electronegativity on atoms A and B of a bond.
|
class |
IPBondLearningDescriptor
Deprecated.
|
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