| Class | Description |
|---|---|
| AbstractKekulizationVerifier | |
| AtomEnvironentMatrix | |
| AtomEnvironment |
An atom environment.
|
| AtomEnvironmentDescriptor |
implements atom environment fingerprint following Xing, L., Glen, R.C.
|
| AtomEnvironmentMatrixDescriptor | |
| AtomTypeVerifierDescriptor | |
| CrossSectionalDiameterDescriptor |
Cross sectional diameter.
|
| FuncGroupsDescriptorFactory | |
| FunctionalGroup | |
| FunctionalGroupDescriptor |
Functional groups (by SMARTS)
|
| InChI | |
| IsotopeFactory |
Used to store and return data of a particular isotope.
|
| MaximumDiameterDescriptor |
Maximum cross sectional diameter.
|
| MolecularWeight |
Temporary copied from CDK in order to specify the Carbon 12 atomic mass with
the right precision (see CDK bug ID ID: 2794591) IDescriptor based on the
weight of atoms of a certain element type.
|
| PKANode | |
| PKASmartsDescriptor |
pKa calculation
|
| PlanarityDescriptor |
/**
Planarity descriptor (0,1); zero if planar .
|
| SaturationCheckerVerifier | |
| SizeDescriptor |
Size descriptor.
|
| SpherosityDescriptor |
Spherosity descriptor.
|
| VerboseDescriptorResult<T,Result extends org.openscience.cdk.qsar.result.IDescriptorResult> |
| Enum | Description |
|---|---|
| AbstractKekulizationVerifier.names_index | |
| AtomEnvironentMatrix._param | |
| AtomEnvironmentDescriptor._param |
Copyright © 2004–2020 Ideaconsult Ltd.. All rights reserved.