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New published JOELib descriptor calculation classes

New published JOELib descriptor calculation classes (+AtomPair descriptor):

Atom_in_acceptor
Atom_in_conjugated_environment
Atom_in_donor_or_acceptor
Atom_in_donor
Atom_in_ring
Atom_in_terminal_carbon
Atom_is_negative
Atom_is_positive
Atom_mass
Atom_property_breadth_first_search
Atom_property_distance_matrix
Atom_valence
Atom_van_der_waals_volume
Auto_correlation
Breadth_first_search
Burden_modified_eigenvalues
Conjugated_electrotopological_state_index
Conjugated_topological_distance
Depth_first_search
Distance_matrix
Electrogeometrical_state_index
Electron_affinity
Electronegativity_pauling
Electrotopological_state_index
Fraction_of_rotatable_bonds
Gasteiger_Marsili
Geometrical_diameter
Geometrical_distance_matrix
Geometrical_radius
Geometrical_shape_coefficient
Global_topological_charge_index
Graph_potentials
Graph_shape_coefficient
Intrinsic_state
Kier_shape_1
Kier_shape_2
Kier_shape_3
LogP
MolarRefractivity
Molecular_weight
Number_of_B_atoms
Number_of_Br_atoms
Number_of_C_atoms
Number_of_Cl_atoms
Number_of_F_atoms
Number_of_HBA_1
Number_of_HBA_2
Number_of_HBD_1
Number_of_HBD_2
Number_of_I_atoms
Number_of_NO2_groups
Number_of_N_atoms
Number_of_OSO_groups
Number_of_O_atoms
Number_of_P_atoms
Number_of_SO2_groups
Number_of_SO_groups
Number_of_S_atoms
Number_of_acidic_groups
Number_of_aliphatic_OH_groups
Number_of_aromatic_OH_groups
Number_of_aromatic_bonds
Number_of_atoms
Number_of_bonds
Number_of_halogen_atoms
Number_of_heavy_bonds
Number_of_heterocycles
Number_of_hydrophobic_groups
Number_of_rotatable_bonds
Pharmacophore_fingerprint_1
PolarSurfaceArea
RDF
Topological_atom_pair
Topological_diameter
Topological_radius
Weighted_burden_modified_eigenvalues
Zagreb_group_index_1
Zagreb_group_index_2

Posted by Joerg Kurt Wegner 2004-01-16

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