JOELib
Computational Chemistry Package

Constant Field Values


Contents
joelib.algo.*

joelib.algo.APropertyBFS
public static final String DESC_KEY "Atom_property_breadth_first_search"
public static final String STARTING_ATOM "STARTING_ATOM"

joelib.algo.BFS
public static final String DESC_KEY "Breadth_first_search"
public static final String STARTING_ATOM "STARTING_ATOM"

joelib.algo.DFS
public static final String DESC_KEY "Depth_first_search"
public static final String STARTING_ATOM "STARTING_ATOM"

joelib.data.*

joelib.data.JOEKernel
public static final String CML_HARD_KERNEL "hardCoded"
public static final String CML_KERNEL_REFERENCE "dictRef"
public static final String CML_KERNEL_REFERENCE_PREFIX "jk:k"
public static final String CML_SOFT_KERNEL "softCoded"

joelib.desc.*

joelib.desc.AtomsCounter
public static final String ATOM_NUMBERS "ATOM_NUMBERS"

joelib.desc.Description
public static final int maxType 3

joelib.desc.DescriptorInfo
public static final int REQUIRED_DIMENSION_ENERGETIC 4
public static final int REQUIRED_DIMENSION_GEOMETRICAL 3
public static final int REQUIRED_DIMENSION_NO_COORDINATES 0
public static final int REQUIRED_DIMENSION_TOPOLOGICAL 2
public static final int REQUIRED_DIMENSION_UNKNOWN -1
public static final String TYPE_ENERGETIC "energegetic"
public static final String TYPE_GEOMETRICAL "geometrical"
public static final String TYPE_NO_COORDINATES "no_coordinates"
public static final String TYPE_TOPOLOGICAL "topological"
public static final String TYPE_UNKNOWN "unknown"

joelib.desc.SMARTSCounter
public static final String SMARTS "SMARTS"

joelib.desc.data.MolDescCounter
public static final int ALL_DESCRIPTORS 0
public static final int NATIVE_DESCRIPTORS 1

joelib.desc.result.AtomDynamicResult
public static final String ATOM_PROPERTY "atom_property"

joelib.desc.result.BondDynamicResult
public static final String BOND_PROPERTY "bond_property"

joelib.desc.result.DynamicArrayResult
public static final String BOOLEAN "boolean"
public static final String DOUBLE "double"
public static final String INT "int"

joelib.desc.types.AcidicGroups
public static final String DEFAULT "[$([O;H1]-[C,S,P]=O),$([*;-;!$(*~[*;+])]),$([NH](S(=O)=O)C(F)(F)F),$(n1nnnc1),$(n1nncn1)]"
public static final String DESC_KEY "Number_of_acidic_groups"

joelib.desc.types.AliphaticOHGroups
public static final String DESC_KEY "Number_of_aliphatic_OH_groups"

joelib.desc.types.APropertyDistanceMatrix
public static final String DESC_KEY "Atom_property_distance_matrix"

joelib.desc.types.AromaticBonds
public static final String DESC_KEY "Number_of_aromatic_bonds"

joelib.desc.types.AromaticOHGroups
public static final String DESC_KEY "Number_of_aromatic_OH_groups"

joelib.desc.types.AtomInAcceptor
public static final String DESC_KEY "Atom_in_acceptor"

joelib.desc.types.AtomInAromaticSystem
public static final String DESC_KEY "Atom_in_aromatic_system"

joelib.desc.types.AtomInConjEnvironment
public static final String DESC_KEY "Atom_in_conjugated_environment"

joelib.desc.types.AtomInDonAcc
public static final String DESC_KEY "Atom_in_donor_or_acceptor"

joelib.desc.types.AtomInDonor
public static final String DESC_KEY "Atom_in_donor"

joelib.desc.types.AtomInRing
public static final String DESC_KEY "Atom_in_ring"

joelib.desc.types.AtomInTerminalCarbon
public static final String DESC_KEY "Atom_in_terminal_carbon"

joelib.desc.types.AtomIsNegative
public static final String DESC_KEY "Atom_is_negative"

joelib.desc.types.AtomIsPositive
public static final String DESC_KEY "Atom_is_positive"

joelib.desc.types.AtomMass
public static final String DESC_KEY "Atom_mass"

joelib.desc.types.AtomType
public static final String DESC_KEY "Atom_type"

joelib.desc.types.AtomValence
public static final String DESC_KEY "Atom_valence"

joelib.desc.types.AtomVanDerWaalsVolume
public static final String DESC_KEY "Atom_van_der_waals_volume"

joelib.desc.types.Autocorrelation
public static final String ATOM_PROPERTY "ATOM_PROPERTY"
public static final String DESC_KEY "Auto_correlation"

joelib.desc.types.BasicGroups
public static final String DEFAULT "[$([NH2]-[CX4]),$([NH](-[CX4])-[CX4]),$(N(-[CX4])(-[CX4])-[CX4]),$([*;+;!$(*~[*;-])])$(N=C-N),$(N-C=N)]"
public static final String DESC_KEY "Number_of_basic_groups"

joelib.desc.types.BCUT
public static final String ATOM_PROPERTY "ATOM_PROPERTY"
public static final String ATOM_PROPERTY_WEIGHT "ATOM_PROPERTY_WEIGHT"
public static final String DESC_KEY "BCUT"

joelib.desc.types.BurdenEigenvalues
public static final String ATOM_PROPERTY "ATOM_PROPERTY"
public static final String ATOM_PROPERTY_WEIGHT "ATOM_PROPERTY_WEIGHT"
public static final String DESC_KEY "Burden_eigenvalues"

joelib.desc.types.BurdenModifiedEigenvalues
public static final String ATOM_PROPERTY "ATOM_PROPERTY"
public static final String ATOM_PROPERTY_WEIGHT "ATOM_PROPERTY_WEIGHT"
public static final String DESC_KEY "Burden_modified_eigenvalues"

joelib.desc.types.ConjElectroTopolState
public static final double DEFAULT_DISTANCE_INFLUENCE 2.0d
public static final String DESC_KEY "Conjugated_electrotopological_state_index"
public static final String DISTANCE_INFLUENCE "DISTANCE_INFLUENCE"

joelib.desc.types.ConjugatedTopologicalDistance
public static final String DESC_KEY "Conjugated_topological_distance"

joelib.desc.types.DistanceDistanceMatrix
public static final String DESC_KEY "Distance_distance_matrix"

joelib.desc.types.DistanceMatrix
public static final String DESC_KEY "Distance_matrix"

joelib.desc.types.ElectrogeometricalState
public static final String DESC_KEY "Electrogeometrical_state_index"
public static final String DISTANCE_INFLUENCE "DISTANCE_INFLUENCE"

joelib.desc.types.ElectronAffinity
public static final String DESC_KEY "Electron_affinity"

joelib.desc.types.ElectronegativityPauling
public static final String DESC_KEY "Electronegativity_pauling"

joelib.desc.types.ElectrotopologicalState
public static final double DEFAULT_DISTANCE_INFLUENCE 2.0d
public static final String DESC_KEY "Electrotopological_state_index"
public static final String DISTANCE_INFLUENCE "DISTANCE_INFLUENCE"

joelib.desc.types.FractionRotatableBonds
public static final String DESC_KEY "Fraction_of_rotatable_bonds"

joelib.desc.types.GeomDistanceMatrix
public static final String DESC_KEY "Geometrical_distance_matrix"

joelib.desc.types.GeometricalDiameter
public static final String DESC_KEY "Geometrical_diameter"

joelib.desc.types.GeometricalRadius
public static final String DESC_KEY "Geometrical_radius"

joelib.desc.types.GeometricalShapeCoefficient
public static final String DESC_KEY "Geometrical_shape_coefficient"

joelib.desc.types.GlobalTopologicalChargeIndex
public static final String ATOM_PROPERTY "ATOM_PROPERTY"
public static final String DESC_KEY "Global_topological_charge_index"

joelib.desc.types.GraphPotentials
public static final String DESC_KEY "Graph_potentials"

joelib.desc.types.GraphShapeCoefficient
public static final String DESC_KEY "Graph_shape_coefficient"

joelib.desc.types.HBA1
public static final String DEFAULT "[$([!#6;+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])]"
public static final String DESC_KEY "Number_of_HBA_1"

joelib.desc.types.HBA2
public static final String DEFAULT "[$([$([#8,#16]);!$(*=N~O);!$(*~N=O);X1,X2]),$([#7;v3;!$([nH]);!$(*(-a)-a)])]"
public static final String DESC_KEY "Number_of_HBA_2"

joelib.desc.types.HBD1
public static final String DEFAULT "[!#6;!H0]"
public static final String DESC_KEY "Number_of_HBD_1"

joelib.desc.types.HBD2
public static final String DEFAULT "[$([O;H1,-&!$(*-N=O)]),$([S;H1&X2,-&X1]),$([#7;H;!$(*(S(=O)=O)C(F)(F)F);!$(n1nnnc1);!$(n1nncn1)]),$([#7;-])]"
public static final String DESC_KEY "Number_of_HBD_2"

joelib.desc.types.HeavyBonds
public static final String DESC_KEY "Number_of_heavy_bonds"

joelib.desc.types.HeteroCycles
public static final String DESC_KEY "Number_of_heterocycles"

joelib.desc.types.HydrophobicGroups
public static final String DEFAULT "[C;!$(C-[!C]);!$(C-C-[!C]);!$(C=,#*);!$(C-C=,#*)]"
public static final String DESC_KEY "Number_of_hydrophobic_groups"

joelib.desc.types.IntrinsicState
public static final String DESC_KEY "Intrinsic_state"

joelib.desc.types.KierShape1
public static final String DESC_KEY "Kier_shape_1"

joelib.desc.types.KierShape2
public static final String DESC_KEY "Kier_shape_2"

joelib.desc.types.KierShape3
public static final String DESC_KEY "Kier_shape_3"

joelib.desc.types.LogP
public static final String DESC_KEY "LogP"

joelib.desc.types.MolarRefractivity
public static final String DESC_KEY "MolarRefractivity"

joelib.desc.types.MolecularWeight
public static final String DESC_KEY "Molecular_weight"

joelib.desc.types.NO2Groups
public static final String DEFAULT "[#7D3;$(N(~O)~O)]-*"
public static final String DESC_KEY "Number_of_NO2_groups"

joelib.desc.types.NumberOfAtoms
public static final String DESC_KEY "Number_of_atoms"

joelib.desc.types.NumberOfB
public static final String DESC_KEY "Number_of_B_atoms"

joelib.desc.types.NumberOfBonds
public static final String DESC_KEY "Number_of_bonds"

joelib.desc.types.NumberOfBr
public static final String DESC_KEY "Number_of_Br_atoms"

joelib.desc.types.NumberOfC
public static final String DESC_KEY "Number_of_C_atoms"

joelib.desc.types.NumberOfCl
public static final String DESC_KEY "Number_of_Cl_atoms"

joelib.desc.types.NumberOfF
public static final String DESC_KEY "Number_of_F_atoms"

joelib.desc.types.NumberOfHal
public static final String DESC_KEY "Number_of_halogen_atoms"

joelib.desc.types.NumberOfI
public static final String DESC_KEY "Number_of_I_atoms"

joelib.desc.types.NumberOfN
public static final String DESC_KEY "Number_of_N_atoms"

joelib.desc.types.NumberOfO
public static final String DESC_KEY "Number_of_O_atoms"

joelib.desc.types.NumberOfP
public static final String DESC_KEY "Number_of_P_atoms"

joelib.desc.types.NumberOfS
public static final String DESC_KEY "Number_of_S_atoms"

joelib.desc.types.OSOGroups
public static final String DESC_KEY "Number_of_OSO_groups"

joelib.desc.types.PolarSurfaceArea
public static final String DESC_KEY "PolarSurfaceArea"

joelib.desc.types.RadialDistributionFunction
public static final String ATOM_PROPERTY "ATOM_PROPERTY"
public static final String DESC_KEY "RDF"
public static final String MAX_SPHERICAL_VOLUME "MAX_SPHERICAL_VOLUME"
public static final String MIN_SPHERICAL_VOLUME "MIN_SPHERICAL_VOLUME"
public static final String REMOVE_HYDROGENS "REMOVE_HYDROGENS"
public static final String SMOOTHING_FACTOR "SMOOTHING_FACTOR"
public static final String SPHERICAL_VOLUME_RESOLUTION "SPHERICAL_VOLUME_RESOLUTION"

joelib.desc.types.RotatableBonds
public static final String DESC_KEY "Number_of_rotatable_bonds"

joelib.desc.types.SO2Groups
public static final String DEFAULT "[#16D4;$(S(=O)(=O))]-*"
public static final String DESC_KEY "Number_of_SO2_groups"

joelib.desc.types.SOGroups
public static final String DEFAULT "[#16D2;$(S~O);!$(S(~O)~O)]-*"
public static final String DESC_KEY "Number_of_SO_groups"

joelib.desc.types.SSKey3DS
public static final String DESC_KEY "Pharmacophore_fingerprint_1"

joelib.desc.types.TopologicalDiameter
public static final String DESC_KEY "Topological_diameter"

joelib.desc.types.TopologicalRadius
public static final String DESC_KEY "Topological_radius"

joelib.desc.types.WeightedBurdenEigenvalues
public static final String ATOM_PROPERTY1 "ATOM_PROPERTY1"
public static final String ATOM_PROPERTY1_WEIGHT "ATOM_PROPERTY1_WEIGHT"
public static final String ATOM_PROPERTY2 "ATOM_PROPERTY2"
public static final String ATOM_PROPERTY2_WEIGHT "ATOM_PROPERTY2_WEIGHT"
public static final String ATOM_PROPERTY3 "ATOM_PROPERTY3"
public static final String ATOM_PROPERTY3_WEIGHT "ATOM_PROPERTY3_WEIGHT"
public static final String ATOM_PROPERTY4 "ATOM_PROPERTY4"
public static final String ATOM_PROPERTY4_WEIGHT "ATOM_PROPERTY4_WEIGHT"
public static final String ATOM_PROPERTY5 "ATOM_PROPERTY5"
public static final String ATOM_PROPERTY5_WEIGHT "ATOM_PROPERTY5_WEIGHT"
public static final String ATOM_PROPERTY6 "ATOM_PROPERTY6"
public static final String ATOM_PROPERTY6_WEIGHT "ATOM_PROPERTY6_WEIGHT"
public static final String DESC_KEY "Weighted_burden_eigenvalues"

joelib.desc.types.WeightedBurdenModifiedEigenvalues
public static final String ATOM_PROPERTY1 "ATOM_PROPERTY1"
public static final String ATOM_PROPERTY1_WEIGHT "ATOM_PROPERTY1_WEIGHT"
public static final String ATOM_PROPERTY2 "ATOM_PROPERTY2"
public static final String ATOM_PROPERTY2_WEIGHT "ATOM_PROPERTY2_WEIGHT"
public static final String ATOM_PROPERTY3 "ATOM_PROPERTY3"
public static final String ATOM_PROPERTY3_WEIGHT "ATOM_PROPERTY3_WEIGHT"
public static final String ATOM_PROPERTY4 "ATOM_PROPERTY4"
public static final String ATOM_PROPERTY4_WEIGHT "ATOM_PROPERTY4_WEIGHT"
public static final String ATOM_PROPERTY5 "ATOM_PROPERTY5"
public static final String ATOM_PROPERTY5_WEIGHT "ATOM_PROPERTY5_WEIGHT"
public static final String ATOM_PROPERTY6 "ATOM_PROPERTY6"
public static final String ATOM_PROPERTY6_WEIGHT "ATOM_PROPERTY6_WEIGHT"
public static final String DESC_KEY "Weighted_burden_modified_eigenvalues"

joelib.desc.types.ZagrebIndex1
public static final String DESC_KEY "Zagreb_group_index_1"

joelib.desc.types.ZagrebIndex2
public static final String DESC_KEY "Zagreb_group_index_2"

joelib.desc.types.atompair.TopologicalAtomPair
public static final String ATOM_PROPERTIES "ATOM_PROPERTIES"
public static final String DESC_KEY "Topological_atom_pair"

joelib.ext.*

joelib.ext.ExternalHelper
public static final String OS_LINUX "linux"
public static final String OS_SOLARIS "solaris"
public static final String OS_WINDOWS "windows"

joelib.gui.*

joelib.gui.molviewer.java3d.graphics3D.RenderStyle
public static final int BALL_AND_STICK 2
public static final int CPK 1
public static final int INVISIBLE 0
public static final int NONE -1
public static final int STICK 3
public static final int WIRE 4

joelib.gui.molviewer.java3d.molecule.ViewerBond
public static final int ANY 7
public static final int AROMATIC 4
public static final int DASH 6
public static final int DOUBLE 2
public static final int SINGLE 1
public static final int TRIPLE 3
public static final int WEDGE 5

joelib.gui.molviewer.java3d.util.MolViewerEvent
public static final int ATOM_PICKED 1
public static final int BOND_PICKED 2
public static final int REPLACE_MOLECULE 0

joelib.io.*

joelib.io.types.ChemicalMarkupLanguage
public static final float CML_VERSION_1 1.0f
public static final float CML_VERSION_2 2.0f
public static final String DEFAULT_DELIMITER " "
public static final int OUTPUT_ARRAY 2
public static final String OUTPUT_ARRAY_S "array"
public static final int OUTPUT_ATTRIBUTE_ARRAY 3
public static final String OUTPUT_ATTRIBUTE_ARRAY_S "attributearray"
public static final int OUTPUT_HUGE 0
public static final String OUTPUT_HUGE_S "huge"
public static final int OUTPUT_LARGE 1
public static final String OUTPUT_LARGE_S "large"

joelib.io.types.ClearTextFormat
public static final String ASYM_BOND_PROPERTY_INDEX "ASYM_BOND_PROPERTY_INDEX"

joelib.io.types.Matlab
public static final int BALL_AND_STICK 0
public static final int DEFAULT_OUTPUT_TYPE 1
public static final int SPHERE 1
public static final int STICK 2

joelib.io.types.POVRay
public static final int BALL_AND_STICK 0
public static final String BALL_AND_STICK_S "ball_and_stick"
public static final int DEFAULT_OUTPUT_TYPE 0
public static final int SPHERE 1
public static final String SPHERE_S "sphere"
public static final int STICK 2
public static final String STICK_S "stick"

joelib.io.types.cml.CMLCoreModule
public static final int ANGLE 11
public static final int ARRAY 25
public static final int ATOM 15
public static final int ATOMARRAY 16
public static final int BOND 17
public static final int BOND_STEREO 27
public static final int BONDARRAY 18
public static final int COORDINATE2 9
public static final int COORDINATE3 10
public static final int CRYSTAL 21
public static final int ELECTRON 19
public static final int FEATURE 23
public static final int FLOAT 3
public static final int FLOATARRAY 6
public static final int FLOATMATRIX 8
public static final int INTEGER 4
public static final int INTEGERARRAY 7
public static final int LINK 2
public static final int LIST 13
public static final int MATRIX 24
public static final int MOLECULE 14
public static final int NAME 28
public static final int REACTION 20
public static final int SCALAR 26
public static final int SEQUENCE 22
public static final int STRING 1
public static final int STRINGARRAY 5
public static final int SYMMETRY 29
public static final int TORSION 12
public static final int UNKNOWN -1

joelib.io.types.cml.elements.ArrayCML
public static final String DATA_TYPE "dataType"
public static final String DELIMITER "delimiter"
public static final String ERROR_BASIS "errorBasis"
public static final String ERROR_VALUES "errorValues"
public static final String MAX_VALUES "maxValues"
public static final String MIN_VALUES "minValues"
public static final String SIZE "size"
public static final String TITLE "title"
public static final String UNITS "units"

joelib.io.types.cml.elements.MatrixCML
public static final String COLUMNS "columns"
public static final String DATA_TYPE "dataType"
public static final String DELIMITER "delimiter"
public static final String DICT_REF "dictRef"
public static final String MATRIX_TYPE "matrixType"
public static final String ROWS "rows"
public static final String TITLE "title"
public static final String UNITS "units"

joelib.io.types.cml.elements.ScalarCML
public static final String DATA_TYPE "dataType"
public static final String DICT_REF "dictRef"
public static final String ERROR_BASIS "errorBasis"
public static final String ERROR_VALUE "errorValue"
public static final String MAX "max"
public static final String MIN "min"
public static final String TITLE "title"
public static final String UNITS "units"

joelib.jcamp.*

joelib.jcamp.JCAMPDataBlock
public static final int CS_TYPE 1
public static final int DX_TYPE 2
public static final String labelEndString "="
public static final String labelStartString "##"
public static final int LINK_TYPE 0
public static final int UNDEFINED_TYPE -1

joelib.jcamp.JCAMPParser
public static final int CHEMICAL_STRUCTURE 20
public static final int DATA_TYPE_PEAKS 1
public static final int DATA_TYPE_SPECTRUM 1
public static final int LINK 70
public static final int PEAK_ASSIGNMENTS 50
public static final int PEAK_TABLE 40
public static final int RADATA 60
public static final int XYDATA_X_YY 10
public static final int XYPAIRS 0
public static final int XYPOINTS 30

joelib.math.*

joelib.math.Matrix3x3
public static final double DEG_TO_RAD 0.017453292519943295d
public static final double RAD_TO_DEG 57.29577951308232d

joelib.math.XYZVector
public static final double DEG_TO_RAD 0.017453292519943295d
public static final double RAD_TO_DEG 57.29577951308232d

joelib.math.symmetry.SymCoordinates
public static final int DIMENSION 3

joelib.math.symmetry.Symmetry
public static final double GRADIENT_STEP_DEFAULT 1.0E-7d
public static final int MAX_AXIS_ORDER_DEFAULT 20
public static final int MAX_OPT_CYCLES_DEFAULT 200
public static final double MAXOPT_STEP_DEFAULT 0.5d
public static final double MINOPT_STEP_DEFAULT 1.0E-7d
public static final int OPT_CHANGE_HITS_DEFAULT 5
public static final double OPTCHANGE_THRESHOLD_DEFAULT 1.0E-10d
public static final double TOLERANCE_FINAL_DEFAULT 0.05d
public static final double TOLERANCE_PRIMARY_DEFAULT 0.05d
public static final double TOLERANCE_SAME_DEFAULT 0.0010d

joelib.molecule.*

joelib.molecule.JOEAtom
public static final int FREE_ELECTRONS_NOT_DEF -2147483648
public static final int JOE_3RING_ATOM 4
public static final int JOE_4RING_ATOM 2
public static final int JOE_ACCEPTOR_ATOM 256
public static final int JOE_ACSTEREO_ATOM 64
public static final int JOE_AROMATIC_ATOM 8
public static final int JOE_CHIRAL_ATOM 512
public static final int JOE_CSTEREO_ATOM 32
public static final int JOE_DONOR_ATOM 128
public static final int JOE_RING_ATOM 16

joelib.molecule.JOEBond
public static final int JOE_AROMATIC_BOND 2
public static final int JOE_AROMATIC_BOND_ORDER 5
public static final int JOE_CLOSURE_BOND 1024
public static final int JOE_HASH_BOND 8
public static final int JOE_KDOUBLE_BOND 256
public static final int JOE_KSINGLE_BOND 128
public static final int JOE_KTRIPLE_BOND 512
public static final int JOE_RING_BOND 16
public static final int JOE_TORDOWN_BOND 64
public static final int JOE_TORUP_BOND 32
public static final int JOE_WEDGE_BOND 4

joelib.molecule.JOEMol
public static final int JOE_AROM_CORRECTED_MOL 16384
public static final int JOE_AROMATIC_MOL 8
public static final int JOE_ATOMTYPES_MOL 16
public static final int JOE_CHAINS_MOL 32768
public static final int JOE_CHIRALITY_MOL 32
public static final int JOE_CLOSURE_MOL 2048
public static final int JOE_CURRENT_CONFORMER 65536
public static final int JOE_H_ADDED_MOL 4096
public static final int JOE_HYBRID_MOL 256
public static final int JOE_IMPVAL_MOL 512
public static final int JOE_KEKULE_MOL 1024
public static final int JOE_PCHARGE_MOL 64
public static final int JOE_PH_CORRECTED_MOL 8192
public static final int JOE_RINGFLAGS_MOL 4
public static final int JOE_SSSR_MOL 2

joelib.molecule.charge.GasteigerMarsili
public static final String DESC_KEY "Gasteiger_Marsili"

joelib.process.*

joelib.process.filter.NativeValueFilter
public static final int EQUAL 2
public static final int GREATER 4
public static final int GREATER_EQUAL 3
public static final int NOT_EQUAL 5
public static final int SMALLER 1
public static final int SMALLER_EQUAL 0

joelib.process.filter.SMARTSFilter
public static final int EQUAL 2
public static final int GREATER 4
public static final int GREATER_EQUAL 3
public static final int NOT_EQUAL 5
public static final int SMALLER 1
public static final int SMALLER_EQUAL 0

joelib.process.types.AtomPropertyMatrix
public static final String ATOM_PROPERTIES "ATOM_PROPERTIES"
public static final String ATOM_PROPERTY_MATRIX "Atom_property_matrix"
public static final String INCREMENTAL_SPHERES "INCREMENTAL_SPHERES"
public static final String SPHERES2CALCULATE "SPHERES2CALCULATE"

joelib.process.types.DescSelectionWriter
public static final int DESCRIPTORS 0
public static final int MOL_AND_DESCRIPTORS 1

joelib.smarts.*

joelib.smarts.ParseSmart
public static final int ATOMEXPRPOOL 1
public static final int BONDEXPRPOOL 1
public static final int BUFMAX 1024
public static final int ELEMMAX 104
public static final int IFALSE 0
public static final int ITRUE 1
public static final int OE_EVAL_STACKSIZE 40

joelib.smarts.Pattern
public static final int ATOMPOOL 1
public static final int BONDPOOL 1

joelib.smarts.Patty
public static final int TYPE_UNKNOWN -1

joelib.smarts.atomexpr.AtomExpr
public static final int AE_ANDHI 4
public static final int AE_ANDLO 6
public static final int AE_LEAF 1
public static final int AE_NOT 3
public static final int AE_OR 5
public static final int AE_RECUR 2
public static final int AL_ANTICLOCKWISE 2
public static final int AL_AROM 3
public static final int AL_CHIRAL 15
public static final int AL_CLOCKWISE 1
public static final int AL_CONNECT 9
public static final int AL_CONST 1
public static final int AL_DEGREE 10
public static final int AL_ELECTRONEGATIVE 18
public static final int AL_ELEM 4
public static final int AL_GROUP 17
public static final int AL_HCOUNT 5
public static final int AL_HEAVY_CONNECT 6
public static final int AL_HYB 16
public static final int AL_IMPLICIT 11
public static final int AL_MASS 2
public static final int AL_NEGATIVE 7
public static final int AL_POSITIVE 8
public static final int AL_RINGS 12
public static final int AL_SIZE 13
public static final int AL_VALENCE 14
public static final boolean OLDCODE false

joelib.smarts.bondexpr.BondExpr
public static final int BE_ANDHI 2
public static final int BE_ANDLO 3
public static final int BE_LEAF 1
public static final int BE_NOT 4
public static final int BE_OR 5
public static final int BF_NONRINGDOUBLE 8
public static final int BF_NONRINGDOWN 2
public static final int BF_NONRINGTRIPLE 16
public static final int BF_NONRINGUNSPEC 1
public static final int BF_NONRINGUP 4
public static final int BF_RINGAROM 256
public static final int BF_RINGDOUBLE 512
public static final int BF_RINGDOWN 64
public static final int BF_RINGTRIPLE 1024
public static final int BF_RINGUNSPEC 32
public static final int BF_RINGUP 128
public static final int BL_CONST 1
public static final int BL_TYPE 2
public static final int BS_ALL 2047
public static final int BS_AROM 256
public static final int BS_DEFAULT 487
public static final int BS_DOUBLE 520
public static final int BS_DOWN 66
public static final int BS_DOWNUNSPEC 99
public static final int BS_RING 2016
public static final int BS_SINGLE 231
public static final int BS_TRIPLE 1040
public static final int BS_UP 132
public static final int BS_UPUNSPEC 165
public static final int BT_AROM 4
public static final int BT_DOUBLE 2
public static final int BT_DOWN 6
public static final int BT_DOWNUNSPEC 8
public static final int BT_RING 9
public static final int BT_SINGLE 1
public static final int BT_TRIPLE 3
public static final int BT_UP 5
public static final int BT_UPUNSPEC 7
public static final boolean FOO false
public static final boolean ORIG false

joelib.smiles.*

joelib.smiles.JOESmilesParser
public static final char DOWN_BOND_FLAG 92
public static final char UP_BOND_FLAG 47

joelib.test.*

joelib.test.Convert
public static final int CONTINUE 0
public static final int STOP 1
public static final int STOP_USAGE 2

joelib.test.ConvertSkip
public static final int CONTINUE 0
public static final int STOP 1
public static final int STOP_USAGE 2

joelib.test.DescriptorCalculation
public static final int CONTINUE 0
public static final int STOP 1
public static final int STOP_USAGE 2

joelib.test.DescriptorStatistic
public static final int CONTINUE 0
public static final int STOP 1
public static final int STOP_USAGE 2

joelib.util.*

joelib.util.IsomerismDetection
public static final int CIS_ISOMERISM 1
public static final int CISTRANS_ISOMERISM_UNDEFINED 0
public static final int E_ISOMERISM 2
public static final int EZ_ISOMERISM_UNDEFINED 0
public static final int TRANS_ISOMERISM 2
public static final int Z_ISOMERISM 1

joelib.util.JHM
public static final double DEG_TO_RAD 0.017453292519943295d
public static final double RAD_TO_DEG 57.29577951308232d

joelib.util.JOEHelper
public static final int BUFF_SIZE 1024
public static final String CONTACT_E_MAIL "wegnerj@informatik.uni-tuebingen.de"


JOELib
Computational Chemistry Package

Comments and Questions? mail to J.K.Wegner