Uses of Class
org.openscience.cdk.qsar.AbstractMolecularDescriptor

Packages that use AbstractMolecularDescriptor

Package	Description
org.openscience.cdk.qsar.descriptors.molecular
org.openscience.cdk.qsar.descriptors.protein

Uses of AbstractMolecularDescriptor in org.openscience.cdk.qsar.descriptors.molecular

Subclasses of AbstractMolecularDescriptor in org.openscience.cdk.qsar.descriptors.molecular

Modifier and Type	Class	Description
class	AcidicGroupCountDescriptor	Returns the number of acidic groups.
class	ALOGPDescriptor	This class calculates ALOGP (Ghose-Crippen LogKow) and the Ghose-Crippen molar refractivity [Ghose, A.K. and Crippen, G.M. . Journal of Computational Chemistry. 1986. 7, Ghose, A.K. and Crippen, G.M. . Journal of Chemical Information and Computer Science. 1987. 27].
class	AminoAcidCountDescriptor	Class that returns the number of each amino acid in an atom container.
class	APolDescriptor	Sum of the atomic polarizabilities (including implicit hydrogens).
class	AromaticAtomsCountDescriptor	Class that returns the number of aromatic atoms in an atom container.
class	AromaticBondsCountDescriptor	This Class contains a method that returns the number of aromatic atoms in an AtomContainer.
class	AtomCountDescriptor	IDescriptor based on the number of atoms of a certain element type.
class	AutocorrelationDescriptorCharge	This class calculates ATS autocorrelation descriptor, where the weight equal to the charges.
class	AutocorrelationDescriptorMass	This class calculates ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass [Moreau G. and Broto P.. Nouveau Journal de Chimie. 1980. null].
class	AutocorrelationDescriptorPolarizability	This class calculates ATS autocorrelation descriptor, where the weight equal to the charges.
class	BasicGroupCountDescriptor	Returns the number of basic groups.
class	BCUTDescriptor	Eigenvalue based descriptor noted for its utility in chemical diversity.
class	BondCountDescriptor	IDescriptor based on the number of bonds of a certain bond order.
class	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 This descriptor assumes 2-centered bonds.
class	CarbonTypesDescriptor	Topological descriptor characterizing the carbon connectivity.
class	ChiChainDescriptor	Evaluates chi chain descriptors.
class	ChiClusterDescriptor	Evaluates chi cluster descriptors.
class	ChiPathClusterDescriptor	Evaluates chi path cluster descriptors.
class	ChiPathDescriptor	Evaluates chi path descriptors.
class	CPSADescriptor	Calculates 29 Charged Partial Surface Area (CPSA) descriptors.
class	EccentricConnectivityIndexDescriptor	A topological descriptor combining distance and adjacency information.
class	FMFDescriptor	An implementation of the FMF descriptor characterizing complexity of a molecule.
class	FractionalCSP3Descriptor	An implementation of the Fractional CSP3 descriptor described in [Lovering, Frank et. al.. J. Med. Chem.. 2009. 52].
class	FragmentComplexityDescriptor	Class that returns the complexity of a system.
class	GravitationalIndexDescriptor	IDescriptor characterizing the mass distribution of the molecule.
class	HBondAcceptorCountDescriptor	This descriptor calculates the number of hydrogen bond acceptors using a slightly simplified version of the PHACIR atom types.
class	HBondDonorCountDescriptor	This descriptor calculates the number of hydrogen bond donors using a slightly simplified version of the PHACIR atom types.
class	HybridizationRatioDescriptor	IMolecularDescriptor that reports the fraction of sp3 carbons to sp2 carbons.
class	IPMolecularLearningDescriptor	Deprecated.
class	JPlogPDescriptor	A logP model donated by Lhasa Limited.
class	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.
class	KierHallSmartsDescriptor	A fragment count descriptor that uses e-state fragments.
class	LargestChainDescriptor	Class that returns the number of atoms in the largest chain.
class	LargestPiSystemDescriptor	Class that returns the number of atoms in the largest pi system.
class	LengthOverBreadthDescriptor	Evaluates length over breadth descriptors.
class	LongestAliphaticChainDescriptor	Counts the number of atoms in the longest aliphatic chain.
class	MannholdLogPDescriptor	Prediction of logP based on the number of carbon and hetero atoms.
class	MDEDescriptor	Calculates the Molecular Distance Edge descriptor described in [Liu, S. et. al.. Journal of Chemical Information and Computer Sciences. 1998. 38].
class	MomentOfInertiaDescriptor	A descriptor that calculates the moment of inertia and radius of gyration.
class	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.
class	PetitjeanShapeIndexDescriptor	Evaluates the Petitjean shape indices, These original Petitjean number was described by Petitjean ([ Petitjean, M. . Journal of Chemical Information and Computer Science. 1992. 32]) and considered the molecular graph.
class	RotatableBondsCountDescriptor	The number of rotatable bonds is given by the SMARTS specified by Daylight on SMARTS tutorial
class	RuleOfFiveDescriptor	This Class contains a method that returns the number failures of the Lipinski's Rule Of 5.
class	SmallRingDescriptor	Small ring descriptors: these are based on an enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.
class	SpiroAtomCountDescriptor	Returns the number of spiro atoms.
class	TPSADescriptor	Calculation of topological polar surface area based on fragment contributions (TPSA) [Ertl, P. et. al.. J. Med. Chem.. 2000. 43].
class	VABCDescriptor	Volume descriptor using the method implemented in the VABCVolume class.
class	VAdjMaDescriptor	Vertex adjacency information (magnitude): 1 + log2 m where m is the number of heavy-heavy bonds.
class	WeightDescriptor	IDescriptor based on the weight of atoms of a certain element type.
class	WeightedPathDescriptor	Evaluates the weighted path descriptors.
class	WHIMDescriptor	Holistic descriptors described by Todeschini et al [Todeschini, R. and Gramatica, P.. Persepectives in Drug Discovery and Design. 1998. null].
class	WienerNumbersDescriptor	This descriptor calculates the Wiener numbers.
class	XLogPDescriptor	Prediction of logP based on the atom-type method called XLogP.
class	ZagrebIndexDescriptor	Zagreb index: the sum of the squares of atom degree over all heavy atoms i.

Uses of AbstractMolecularDescriptor in org.openscience.cdk.qsar.descriptors.protein

Subclasses of AbstractMolecularDescriptor in org.openscience.cdk.qsar.descriptors.protein

Modifier and Type	Class	Description
class	TaeAminoAcidDescriptor	An implementation of the TAE descriptors for amino acids.