|
Class Summary |
| ALOGPDescriptor |
This class calculates ALOGP (Ghose-Crippen LogKow) and the
Ghose-Crippen molar refractivity @cdk.cite{GHOSE1986} @cdk.cite{GHOSE1987}. |
| AminoAcidCountDescriptor |
Class that returns the number of each amino acid in an atom container. |
| APolDescriptor |
Sum of the atomic polarizabilities (including implicit hydrogens). |
| AromaticAtomsCountDescriptor |
Class that returns the number of aromatic atoms in an atom container. |
| AromaticBondsCountDescriptor |
This Class contains a method that returns the number of aromatic atoms in an AtomContainer. |
| AtomCountDescriptor |
IDescriptor based on the number of atoms of a certain element type. |
| AutocorrelationDescriptorCharge |
This class calculates ATS autocorrelation descriptor, where the weight equal
to the charges. |
| AutocorrelationDescriptorMass |
This class calculates ATS autocorrelation descriptor, where the weight equal
to the scaled atomic mass [Moreau G. and Broto P., The autocorrelation of a topological structure: A new molecular descriptor, Nouveau Journal de Chimie, 1980, ?:359-360]. |
| AutocorrelationDescriptorPolarizability |
This class calculates ATS autocorrelation descriptor, where the weight equal
to the charges. |
| BCUTDescriptor |
Eigenvalue based descriptor noted for its utility in chemical diversity. |
| BondCountDescriptor |
IDescriptor based on the number of bonds of a certain bond order. |
| BPolDescriptor |
Sum of the absolute value of the difference between atomic polarizabilities
of all bonded atoms in the molecule (including implicit hydrogens) with polarizabilities taken from
http://www.sunysccc.edu/academic/mst/ptable/p-table2.htm . |
| CarbonTypesDescriptor |
Topological descriptor characterizing the carbon connectivity. |
| ChiChainDescriptor |
Evaluates chi chain descriptors. |
| ChiClusterDescriptor |
Evaluates chi cluster descriptors. |
| ChiPathClusterDescriptor |
Evaluates chi path cluster descriptors. |
| ChiPathDescriptor |
Evaluates chi path descriptors. |
| CPSADescriptor |
Calculates 29 Charged Partial Surface Area (CPSA) descriptors. |
| EccentricConnectivityIndexDescriptor |
A topological descriptor combining distance and adjacency information. |
| FragmentComplexityDescriptor |
Class that returns the complexity of a system. |
| GravitationalIndexDescriptor |
IDescriptor characterizing the mass distribution of the molecule. |
| HBondAcceptorCountDescriptor |
This descriptor calculates the number of hydrogen bond acceptors using a slightly simplified version of the
PHACIR atom types. |
| HBondDonorCountDescriptor |
This descriptor calculates the number of hydrogen bond donors using a slightly simplified version of the
PHACIR atom types. |
| IPMolecularLearningDescriptor |
This class returns the ionization potential of a molecule. |
| KappaShapeIndicesDescriptor |
Kier and Hall kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs;
a description is given at: http://www.chemcomp.com/Journal_of_CCG/Features/descr.htm#KH :
"they are intended to capture different aspects of molecular shape. |
| KierHallSmartsDescriptor |
A fragment count descriptor that uses e-state fragments. |
| LargestChainDescriptor |
Class that returns the number of atoms in the largest chain. |
| LargestPiSystemDescriptor |
Class that returns the number of atoms in the largest pi system. |
| LengthOverBreadthDescriptor |
Evaluates length over breadth descriptors. |
| LongestAliphaticChainDescriptor |
Class that returns the number of atoms in the longest aliphatic chain. |
| MDEDescriptor |
Calculates the Molecular Distance Edge descriptor described in [Liu, S. and Cao, C. and Li, Z.
, Approach to Estimation and Prediction for Normal
Boiling Point (NBP) of Alkanes Based on a Novel Molecular
Distance Edge (MDE) Vector, lambda, Journal of Chemical Information and Computer Sciences, 1998, 38:387-394]. |
| MomentOfInertiaDescriptor |
A descriptor that calculates the moment of inertia and radius of gyration. |
| PetitjeanNumberDescriptor |
According to the Petitjean definition, the eccentricity of a vertex corresponds to
the distance from that vertex to the most remote vertex in the graph. |
| PetitjeanShapeIndexDescriptor |
Evaluates the Petitjean shape indices,
These original Petitjean number was described by Petitjean ([ Petitjean, M.
, Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds, Journal of Chemical Information and Computer Science, 1992, 32:331-337])
and considered the molecular graph. |
| RotatableBondsCountDescriptor |
The number of rotatable bonds is given by the SMARTS specified by Daylight on
SMARTS tutorial |
| RuleOfFiveDescriptor |
This Class contains a method that returns the number failures of the
Lipinski's Rule Of 5. |
| TPSADescriptor |
Calculation of topological polar surface area based on fragment
contributions (TPSA) [Ertl, P. and Rohde, B. and Selzer, P., Fast Calculation of Molecular Polar Surface Area as a Sum of
Fragment-Based Contributions and Its Application to the Prediction of
Drug Transport Properties, J. Med. Chem., 2000, 43:3714-3717]. |
| VAdjMaDescriptor |
Vertex adjacency information (magnitude):
1 + log2 m where m is the number of heavy-heavy bonds. |
| WeightDescriptor |
IDescriptor based on the weight of atoms of a certain element type. |
| WeightedPathDescriptor |
Evaluates the weighted path descriptors. |
| WHIMDescriptor |
Holistic descriptors described by Todeschini et al [Todeschini, R. and Gramatica, P., New 3D Molecular Descriptors: The WHIM theory and QAR Applications, Persepectives in Drug Discovery and Design, 1998, ?:355-380]. |
| WienerNumbersDescriptor |
This descriptor calculates the Wiener numbers. |
| XLogPDescriptor |
Prediction of logP based on the atom-type method called XLogP. |
| ZagrebIndexDescriptor |
Zagreb index: the sum of the squares of atom degree over all heavy atoms i. |