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# set of non redundant descriptors, faster algorithms are preferred
# TODO:
# select logP algorithm
# select l5 algorithm
# use smarts matcher for atom counts
# check correlations
UNIQUEDESCRIPTORS = [
"Openbabel.abonds", #Number of aromatic bonds
"Openbabel.atoms", #Number of atoms
"Openbabel.bonds", #Number of bonds
"Openbabel.dbonds", #Number of double bonds
"Openbabel.HBA1", #Number of Hydrogen Bond Acceptors 1 (JoelLib)
"Openbabel.HBA2", #Number of Hydrogen Bond Acceptors 2 (JoelLib)
"Openbabel.HBD", #Number of Hydrogen Bond Donors (JoelLib)
#"Openbabe..L5", #Lipinski Rule of Five# TODO Openbabel.L5 returns nil, investigate!!!
"Openbabel.logP", #octanol/water partition coefficient
"Openbabel.MP", #Melting point
"Openbabel.MR", #molar refractivity
"Openbabel.MW", #Molecular Weight filter
"Openbabel.nF", #Number of Fluorine Atoms
"Openbabel.sbonds", #Number of single bonds
"Openbabel.tbonds", #Number of triple bonds
"Openbabel.TPSA", #topological polar surface area
"Cdk.ALOGP", #Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and
"Cdk.APol", #Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens).
"Cdk.AcidicGroupCount", #Returns the number of acidic groups.
#"Cdk.AminoAcidCount", #Returns the number of amino acids found in the system
#"Cdk.AromaticAtomsCount", #Descriptor based on the number of aromatic atoms of a molecule.
#"Cdk.AromaticBondsCount", #Descriptor based on the number of aromatic bonds of a molecule.
#"Cdk.AtomCount", #Descriptor based on the number of atoms of a certain element type.
"Cdk.AutocorrelationCharge", #The Moreau-Broto autocorrelation descriptors using partial charges
"Cdk.AutocorrelationMass", #The Moreau-Broto autocorrelation descriptors using atomic weight
"Cdk.AutocorrelationPolarizability", #The Moreau-Broto autocorrelation descriptors using polarizability
"Cdk.BCUT", #Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .
"Cdk.BPol", #Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).
"Cdk.BasicGroupCount", #Returns the number of basic groups.
#"Cdk.BondCount", #Descriptor based on the number of bonds of a certain bond order.
"Cdk.CPSA", #A variety of descriptors combining surface area and partial charge information
"Cdk.CarbonTypes", #Characterizes the carbon connectivity in terms of hybridization
"Cdk.ChiChain", #Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6
"Cdk.ChiCluster", #Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7
"Cdk.ChiPathCluster", #Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6
"Cdk.ChiPath", #Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7
"Cdk.EccentricConnectivityIndex", #A topological descriptor combining distance and adjacency information.
"Cdk.FMF", #Descriptor characterizing molecular complexity in terms of its Murcko framework
"Cdk.FragmentComplexity", #Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06}
"Cdk.GravitationalIndex", #Descriptor characterizing the mass distribution of the molecule.
#"Cdk.HBondAcceptorCount", #Descriptor that calculates the number of hydrogen bond acceptors.
#"Cdk.HBondDonorCount", #Descriptor that calculates the number of hydrogen bond donors.
"Cdk.HybridizationRatio", #Characterizes molecular complexity in terms of carbon hybridization states.
"Cdk.IPMolecularLearning", #Descriptor that evaluates the ionization potential.
"Cdk.KappaShapeIndices", #Descriptor that calculates Kier and Hall kappa molecular shape indices.
"Cdk.KierHallSmarts", #Counts the number of occurrences of the E-state fragments
"Cdk.LargestChain", #Returns the number of atoms in the largest chain
"Cdk.LargestPiSystem", #Returns the number of atoms in the largest pi chain
"Cdk.LengthOverBreadth", #Calculates the ratio of length to breadth.
"Cdk.LongestAliphaticChain", #Returns the number of atoms in the longest aliphatic chain
"Cdk.MDE", #Evaluate molecular distance edge descriptors for C, N and O
#"Cdk.MannholdLogP", #Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms .
"Cdk.MomentOfInertia", #Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.
"Cdk.PetitjeanNumber", #Descriptor that calculates the Petitjean Number of a molecule.
"Cdk.PetitjeanShapeIndex", #The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.
"Cdk.RotatableBondsCount", #Descriptor that calculates the number of nonrotatable bonds on a molecule.
#"Cdk.RuleOfFive", #This Class contains a method that returns the number failures of the Lipinski's Rule Of Five.
#"Cdk.TPSA", #Calculation of topological polar surface area based on fragment contributions .
"Cdk.VABC", #Describes the volume of a molecule.
"Cdk.VAdjMa", #Descriptor that calculates the vertex adjacency information of a molecule.
"Cdk.WHIM", #Holistic descriptors described by Todeschini et al .
#"Cdk.Weight", #Descriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular Weight
"Cdk.WeightedPath", #The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.
"Cdk.WienerNumbers", #This class calculates Wiener path number and Wiener polarity number.
"Cdk.XLogP", #Prediction of logP based on the atom-type method called XLogP.
"Cdk.ZagrebIndex", #The sum of the squared atom degrees of all heavy atoms.
"Joelib.count.NumberOfS", #no description available
"Joelib.count.NumberOfP", #no description available
"Joelib.count.NumberOfO", #no description available
"Joelib.count.NumberOfN", #no description available
#"Joeli#.count.AromaticBonds", #no description available
"Joelib.count.NumberOfI", #no description available
"Joelib.count.NumberOfF", #no description available
"Joelib.count.NumberOfC", #no description available
"Joelib.count.NumberOfB", #no description available
"Joelib.count.HydrophobicGroups", #no description available
#"Joelib.KierShape3", #no description available
#"Joelib.KierShape2", #no description available
#"Joelib.KierShape1", #no description available
#"Joelib.count.AcidicGroups", #no description available
"Joelib.count.AliphaticOHGroups", #no description available
#"Joelib.count.NumberOfAtoms", #no description available
"Joelib.TopologicalRadius", #no description available
"Joelib.GeometricalShapeCoefficient", #no description available
#"Joelib.MolecularWeight", #no description available
"Joelib.FractionRotatableBonds", #no description available
#"Joeli..count.HBD2", #no description available
#"Joelib.count.HBD1", #no description available
"Joelib.LogP", #no description available
"Joelib.GraphShapeCoefficient", #no description available
"Joelib.count.BasicGroups", #no description available
#"Joelib.count.RotatableBonds", #no description available
"Joelib.count.HeavyBonds", #no description available
"Joelib.PolarSurfaceArea", #no description available
#"Joelib.ZagrebIndex1", #no description available
"Joelib.GeometricalRadius", #no description available
"Joelib.count.SO2Groups", #no description available
"Joelib.count.AromaticOHGroups", #no description available
"Joelib.GeometricalDiameter", #no description available
#"Joelib.MolarRefractivity", #no description available
"Joelib.count.NumberOfCl", #no description available
"Joelib.count.OSOGroups", #no description available
"Joelib.count.NumberOfBr", #no description available
"Joelib.count.NO2Groups", #no description available
"Joelib.count.HeteroCycles", #no description available
#"Joelib.count.HBA2", #no description available
#"Joelib.count.HBA1", #no description available
#"Joelib.count.NumberOfBonds", #no description available
"Joelib.count.SOGroups", #no description available
"Joelib.TopologicalDiameter", #no description available
"Joelib.count.NumberOfHal", #no description available
]
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