Class  Description 

AcidicGroupCountDescriptor 
Returns the number of acidic groups.

ALOGPDescriptor 
This class calculates ALOGP (GhoseCrippen LogKow) and the
GhoseCrippen molar refractivity [Ghose, A.K. and Crippen, G.M.
, Atomic physicochemical parameters for threedimensional structuredirected quantitative structureactivity relationships. I. Partition coefficients as a measure of hydrophobicity, Journal of Computational Chemistry, 1986, 7:565577, doi:10.1002/jcc.540070419, Ghose, A.K. and Crippen, G.M.
, Atomic physicochemical parameters for threedimensionalstructuredirected quantitative structureactivity relationships. 2. Modeling dispersive and hydrophobic interactions, Journal of Chemical Information and Computer Science, 1987, 27:2135, doi:10.1021/ci00053a005].

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, ?:359360].

AutocorrelationDescriptorPolarizability 
This class calculates ATS autocorrelation descriptor, where the weight equal
to the charges.

BasicGroupCountDescriptor 
Returns the number of basic groups.

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/ptable2.htm
This descriptor assumes 2centered bonds.

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.

FMFDescriptor 
An implementation of the FMF descriptor characterizing complexity of a molecule.

FractionalPSADescriptor 
Polar surface area expressed as a ratio to molecular size.

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.

HybridizationRatioDescriptor 
IMolecularDescriptor that reports the fraction of sp3 carbons to sp2 carbons. 
IPMolecularLearningDescriptor  Deprecated 
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 estate 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.

MannholdLogPDescriptor 
Prediction of logP based on the number of carbon and hetero atoms.

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, 38:387394].

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 radiusdiameter diagram to the classification of topological and geometrical shapes of chemical compounds, Journal of Chemical Information and Computer Science, 1992, 32:331337])
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.

SmallRingDescriptor 
Small ring descriptors: these are based on enumeration of all the small rings (sizes 3 to 9) in a molecule,
which can be obtained quickly and deterministically.

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
FragmentBased Contributions and Its Application to the Prediction of
Drug Transport Properties, J. Med. Chem., 2000, 43:37143717, doi:10.1021/jm000942e].

VABCDescriptor 
Volume descriptor using the method implemented in the
VABCVolume class. 
VAdjMaDescriptor 
Vertex adjacency information (magnitude):
1 + log2 m where m is the number of heavyheavy 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, ?:355380].

WienerNumbersDescriptor 
This descriptor calculates the Wiener numbers.

XLogPDescriptor 
Prediction of logP based on the atomtype method called XLogP.

ZagrebIndexDescriptor 
Zagreb index: the sum of the squares of atom degree over all heavy atoms i.

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