Dragon molecular descriptors
Dragon can calculate 3224 molecular descriptors.
Look here a comprehensive bibliography of molecular descriptors.
Here the list of blocks of molecular descriptors calculated by Dragon:
Here the list of molecular descriptors calculated by Dragon:
constitutional descriptors
molecular weight, average molecular weight
sum of atomic van der Waals volumes (scaled on Carbon atom), sum of atomic Sanderson electronegativities (scaled on Carbon atom), sum of atomic polarizabilities (scaled on Carbon atom), sum of Kier-Hall electrotopological states
mean atomic van der Waals volume (scaled on Carbon atom), mean atomic Sanderson electronegativity (scaled on Carbon atom), mean atomic polarizability (scaled on Carbon atom), mean electrotopological state
number of atoms, non-H atoms, bonds, non-H bonds, multiple bonds
sum of conventional bond orders (H-depleted)
aromatic ratio
number of rings, circuits, rotatable bonds
rotatable bond fraction
number of double bonds, triple bonds, aromatic bonds, Hydrogen atoms, Carbon atoms, Nitrogen atoms, Oxygen atoms, Phosphorous atoms, Sulfur atoms, Fluorine atoms, Chlorine atoms, Bromine atoms, Iodine atoms, Boron atoms, heavy atoms, halogen atoms, 3-membered rings, 4-membered rings, 5-membered rings, 6-membered rings, 7-membered rings, 8-membered rings, 9-membered rings, 10-membered rings, 11-membered rings, 12-membered rings, benzene-like rings
topological descriptors
first Zagreb index M1, first Zagreb index by valence vertex degrees, second Zagreb index M2, second Zagreb index by valence vertex degrees, Quadratic index
Narumi simple topological index (log), Narumi harmonic topological index, Narumi geometric topological index, Total structure connectivity index, Pogliani index, ramification index, polarity number
log of product of row sums (PRS), average vertex distance degree, mean square distance index (Balaban), Schultz Molecular Topological Index (MTI), Schultz MTI by valence vertex degrees, Gutman Molecular Topological Index, Gutman MTI by valence vertex degrees
Xu index, superpendentic index
Wiener W index, mean Wiener index, Harary H index, square reciprocal distance sum index, quasi-Wiener index (Kirchhoff number), first Mohar index TI1, second Mohar index TI2, spanning tree number (log), hyper-distance-path index, reciprocal hyper-distance-path index, detour index, hyper-detour index, reciprocal hyper-detour index, distance/detour index, all-path Wiener index, Wiener-type index from Z weighted distance matrix (Barysz matrix), Wiener-type index from mass weighted distance matrix, Wiener-type index from van der Waals weighted distance matrix, Wiener-type index from electronegativity weighted distance matrix, Wiener-type index from polarizability weighted distance matrix
Balaban distance connectivity index, Balaban-type index from Z weighted distance matrix (Barysz matrix), Balaban-type index from mass weighted distance matrix, Balaban-type index from van der Waals weighted distance matrix, Balaban-type index from electronegativity weighted distance matrix, Balaban-type index from polarizability weighted distance matrix
maximal electrotopological negative variation, maximal electrotopological positive variation, molecular electrotopological variation, E-state topological parameter, Kier symmetry index
1-path Kier alpha-modified shape index, 2-path Kier alpha-modified shape index, 3-path Kier alpha-modified shape index, Kier flexibility index, Kier benzene-likeliness index
path/walk 2 - Randic shape index, path/walk 3 - Randic shape index, path/walk 4 - Randic shape index, path/walk 5 - Randic shape index
2D Petitjean shape index, eccentric connectivity index, eccentricity, average eccentricity, eccentric, mean distance degree deviation, unipolarity, centralization, variation, Balaban centric index, Lopping centric index, radial centric information index, distance/detour ring indices
sum of topological distances between different heteroatom pairs
walk and path counts
molecular walk counts, total walk count, self-returning walk counts, molecular path counts, molecular multiple path counts, total path count
conventional bond-order ID number, Randic ID number, Balaban ID number
ratio of multiple path count over path count, difference between multiple path count and path count
connectivity indices
connectivity indices, average connectivity indices, valence connectivity indices, average valence connectivity indices, solvation connectivity indices
modified Randic connectivity index, reciprocal distance Randic-type index, reciprocal distance squared Randic-type index
information indices
information index on molecular size, total information index of atomic composition, mean information index on atomic composition
mean information content on the distance equality, mean information content on the distance magnitude, mean information content on the distance degree equality, mean information content on the distance degree magnitude
total information content on the distance equality, total information content on the distance magnitude, mean information content on the vertex degree equality, mean information content on the vertex degree magnitude
graph vertex complexity index, graph distance complexity index (log), Balaban U index, Balaban V index, Balaban X index, Balaban Y index
Basak indices of neighborhood symmetry
2D autocorrelations
Broto-Moreau autocorrelations of a topological structure, Moran autocorrelations, Geary autocorrelations
edge adjacency indices
edge connectivity index of order 0, edge connectivity index of order 1
eigenvalues from edge adj. matrix weighted by edge degrees, eigenvalues from edge adj. matrix weighted by dipole moments, eigenvalues from edge adj. matrix weighted by resonance integrals
spectral moments from edge adj. matrix, spectral moments from edge adj. matrix weighted by edge degrees, spectral moments from edge adj. matrix weighted by dipole moments, spectral moments from edge adj. matrix weighted by resonance integrals
Burden eigenvalues
eigenvalues from the Burden matrix weighted by atomic masses, eigenvalues from the Burden matrix weighted by atomic van der Waals volumes, eigenvalues from the Burden matrix weighted by atomic Sanderson electronegativities, eigenvalues from the Burden matrix weighted by atomic polarizabilities
topological charge indices
topological charge indices, mean topological charge indices, global topological charge index
eigenvalue-based indices
Lovasz-Pelikan index (leading eigenvalue), leading eigenvalue from Z weighted distance matrix (Barysz matrix), leading eigenvalue from mass weighted distance matrix, leading eigenvalue from van der Waals weighted distance matrix, leading eigenvalue from electronegativity weighted distance matrix, leading eigenvalue from polarizability weighted distance matrix
eigenvalue sum from Z weighted distance matrix (Barysz matrix), eigenvalue sum from mass weighted distance matrix, eigenvalue sum from van der Waals weighted distance matrix, eigenvalue sum from electronegativity weighted distance matrix, eigenvalue sum from polarizability weighted distance matrix
absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix), absolute eigenvalue sum from mass weighted distance matrix, bsolute eigenvalue sum from van der Waals weighted distance matrix, absolute eigenvalue sum from electronegativity weighted distance matrix, absolute eigenvalue sum from polarizability weighted distance matrix
eigenvector coefficient sum from adjacency matrix, average eigenvector coefficient sum from adjacency matrix
Randic-type eigenvector-based index from adjacency matrix, average Randic-type eigenvector-based index from adjacency matrix
eigenvector coefficient sum from distance matrix, average eigenvector coefficient sum from distance matrix
Randic-type eigenvector-based index from distance matrix, average Randic-type eigenvector-based index from distance matrix
eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix), average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix), average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
eigenvector coefficient sum from mass weighted distance matrix, average eigenvector coefficient sum from mass weighted distance matrix
Randic-type eigenvector-based index from mass weighted distance matrix, average Randic-type eigenvector-based index from mass weighted distance matrix
eigenvector coefficient sum from van der Waals weighted distance matrix, average eigenvector coefficient sum from van der Waals weighted distance matrix
Randic-type eigenvector-based index from van der Waals weighted distance matrix, average Randic-type eigenvector-based index from van der Waals weighted distance matrix
eigenvector coefficient sum from electronegativity weighted distance matrix, average eigenvector coefficient sum from electronegativity weighted distance matrix
Randic-type eigenvector-based index from electronegativity weighted distance matrix, average Randic-type eigenvector-based index from electronegativity weighted distance matrix
eigenvector coefficient sum from polarizability weighted distance matrix, average eigenvector coefficient sum from polarizability weighted distance matrix
Randic-type eigenvector-based index from polarizability weighted distance matrix, average Randic-type eigenvector-based index from polarizability weighted distance matrix
Randic molecular profiles
molecular profiles, shape profiles
geometrical descriptors
3D-Wiener index, 3D-Balaban index, 3D-Harary index
average geometric distance degree, D/D index, average distance/distance degree
gravitational index G1, gravitational index G2 (bond-restricted), radius of gyration (mass weighted), span R, average span R
molecular eccentricity, spherosity, asphericity, folding degree index, 3D Petitjean shape index, length-to-breadth ratio by WHIM, absolute eigenvalue sum on geometry matrix
Harmonic Oscillator Model of Aromaticity index, Jug RC index, aromaticity index, HOMA total
COMMA2 descriptors, sum of geometrical distances between different heteroatom pairs
RDF descriptors
3D-MoRSE descriptors
WHIM descriptors
GETAWAY descriptors
functional group counts
terminal primary C(sp3), total secondary C(sp3), total tertiary C(sp3), total quaternary C(sp3), ring secondary C(sp3), ring tertiary C(sp3), ring quaternary C(sp3)
aromatic C(sp2), unsubstituted benzene C(sp2), substituted benzene C(sp2), non-aromatic conjugated C(sp2), terminal primary C(sp2), aliphatic secondary C(sp2), aliphatic tertiary C(sp2), allenes groups, terminal C(sp), non-terminal C(sp)
cyanates (aliphatic), cyanates (aromatic), isocyanates (aliphatic), isocyanates (aromatic), thiocyanates (aliphatic), thiocyanates (aromatic), isothiocyanates (aliphatic), isothiocyanates (aromatic)
carboxylic acids (aliphatic), carboxylic acids (aromatic), esters (aliphatic), esters (aromatic), primary amides (aliphatic), primary amides (aromatic), secondary amides (aliphatic), secondary amides (aromatic), tertiary amides (aliphatic), tertiary amides (aromatic), (thio-) carbamates (aliphatic), (thio-) carbamates (aromatic), acyl halogenides (aliphatic), acyl halogenides (aromatic), thioacids (aliphatic), thioacids (aromatic), dithioacids (aliphatic), dithioacids (aromatic), thioesters (aliphatic), thioesters (aromatic), dithioesters (aliphatic), dithioesters (aromatic), aldehydes (aliphatic), aldehydes (aromatic), ketones (aliphatic), ketones (aromatic), urea (thio-) derivatives, carbonate (thio-) derivatives, amidine derivatives, guanidine derivatives, imines (aliphatic), imines (aromatic), oximes (aliphatic), oximes (aromatic)
primary amines (aliphatic), primary amines (aromatic), secondary amines (aliphatic), secondary amines (aromatic), tertiary amines (aliphatic), tertiary amines (aromatic), N hydrazines, N azo-derivatives, nitriles (aliphatic), nitriles (aromatic), positively charged N, quaternary N, hydroxylamines (aliphatic), hydroxylamines (aromatic), N-nitroso groups (aliphatic), N-nitroso groups (aromatic), nitroso groups (aliphatic), nitroso groups (aromatic), nitro groups (aliphatic), nitro groups (aromatic), imides, hydrazones
hydroxyl groups, aromatic hydroxyls, primary alcohols, secondary alcohols, tertiary alcohols, ethers (aliphatic), ethers (aromatic), hypohalogenides (aliphatic), hypohalogenides (aromatic), anhydrides (thio-), water molecules, thiols, thioketones
sulfides, disulfides, sulfoxides, sulfones, sulfenic (thio-) acids, sulfinic (thio-/dithio-) acids, sulfonic (thio-/dithio-) acids, sulfuric (thio-/dithio-) acids, sulfites (thio-/dithio-), sulfonates (thio-/dithio-), sulfates (thio-/dithio-), sulfonamides (thio-/dithio-)
phosphites (thio-), phosphates (thio-), phosphanes, phosphonates (thio-), phosphoranes (thio-)
CH2RX, CHR2X, CR3X, R=CHX, R=CRX, R#CX, CHRX2, CR2X2, R=CX2, CRX3, X on aromatic ring, X on ring C(sp3), X on ring C(sp2), X on exo-conjugated C
Aziridines, Oxiranes, Thiranes, Azetidines, Oxetanes, Thiethanes, Beta-Lactams, Pyrrolidines, Oxolanes, tetrahydro-thiophenes, Pyrroles, Pyrazoles, Imidazoles, Furanesm, Thiophenes, Oxazoles, Isoxazoles, Thiazoles, Isothiazoles, Triazoles, Pyridines, Pyridazines, Pyrimidines, Pyrazines, 1-3-5-Triazines, 1-2-4-Triazines
Hydrogen bond donors, Hydrogen bond acceptors, intramolecular H-bonds
Ghose-Crippen atom-centred fragments
charge descriptors
maximum positive charge, maximum negative charge, total positive charge, total negative charge, total absolute charge (electronic charge index - ECI), mean absolute charge (charge polarization), total squared charge, relative positive charge, relative negative charge, submolecular polarity parameter, topological electronic descriptor, topological electronic descriptor (bond resctricted), partial charge weighted topological electronic descriptor, local dipole index
molecular properties
unsaturation index
hydrophilic factor
Ghose-Crippen molar refractivity
topological polar surface area using N,O polar contributions, topological polar surface area using N,O,S,P polar contributions
Moriguchi octanol-water partition coeff. (MlogP), Squared Moriguchi octanol-water partition coeff. (MlogP^2)
Ghose-Crippen octanol-water partition coeff. (AlogP), Squared Ghose-Crippen octanol-water partition coeff. (AlogP^2)
Lipinski Alert index
Ghose-Viswanadhan-Wendoloski drug-like index at 80%, Ghose-Viswanadhan-Wendoloski drug-like index at 50%
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%, Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%, Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%, Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%, Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%, Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%, Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%, Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50%
Verhaar model of Fish base-line toxicity from MLOGP (mmol/l), Verhaar model of Daphnia base-line toxicity from MLOGP (mmol/l), Verhaar model of Algae base-line toxicity from MLOGP (mmol/l)
2D binary fingerprints
B01[C-C] presence/absence of C-C at topological distance 1
B01[C-N] presence/absence of C-N at topological distance 1
B01[C-O] presence/absence of C-O at topological distance 1
B01[C-S] presence/absence of C-S at topological distance 1
B01[C-P] presence/absence of C-P at topological distance 1
B01[C-F] presence/absence of C-F at topological distance 1
B01[C-Cl] presence/absence of C-Cl at topological distance 1
B01[C-Br] presence/absence of C-Br at topological distance 1
B01[C-I] presence/absence of C-I at topological distance 1
B01[C-B] presence/absence of C-B at topological distance 1
B01[C-Si] presence/absence of C-Si at topological distance 1
B01[C-X] presence/absence of C-X at topological distance 1
B01[N-N] presence/absence of N-N at topological distance 2
B01[N-O] presence/absence of C-N at topological distance 2
...................................................................
B10[Si-X] presence/absence of Si-X at topological distance 10
B10[X-X] presence/absence of X-X at topological distance 10, where X: any other atom, except hydrogen
2D frequency fingerprints
F01[C-C] frequency of C-C at topological distance 1
F01[C-N] frequency of C-N at topological distance 1
F01[C-O] frequency of C-O at topological distance 1
F01[C-S] frequency of C-S at topological distance 1
F01[C-P] frequency of C-P at topological distance 1
F01[C-F] frequency of C-F at topological distance 1
F01[C-Cl] frequency of C-Cl at topological distance 1
F01[C-Br] frequency of C-Br at topological distance 1
F01[C-I] frequency of C-I at topological distance 1
F01[C-B] frequency of C-B at topological distance 1
F01[C-Si] frequency of C-Si at topological distance 1
F01[C-X] frequency of C-X at topological distance 1
F01[N-N] frequency of C-C at topological distance 2
F01[N-O] frequency of C-N at topological distance 2
..................................................................
F10[Si-X] frequency of Si-X at topological distance 10
F10[X-X] frequency of X-X at topological distance 10
where X: any other atom, except hydrogen
Dragon can calculate 3224 molecular descriptors. Look here a comprehensive bibliography of molecular descriptors. Here the list of blocks of molecular descriptors calculated by Dragon:| ID Block |
Block description |
Desc. No. |
1 |
constitutional descriptors | 48 |
2 |
topological descriptors | 119 |
3 |
walk and path counts | 47 |
4 |
connectivity indices | 33 |
5 |
information indices | 47 |
6 |
2D autocorrelations | 96 |
7 |
edge adjacency indices | 107 |
8 |
BCUT descriptors | 64 |
9 |
topological charge indices | 21 |
10 |
eigenvalue-based indices | 44 |
11 |
Randic molecular profiles | 41 |
12 |
geometrical descriptors | 74 |
13 |
RDF descriptors | 150 |
14 |
3D-MoRSE descriptors | 160 |
15 |
WHIM descriptors | 99 |
16 |
GETAWAY descriptors | 197 |
17 |
functional group counts | 154 |
18 |
atom-centred fragments | 120 |
19 |
charge descriptors | 14 |
20 |
molecular properties | 29 |
21 |
2D binary fingerprints |
780 |
22 |
2D frequency fingerprints |
780 |
Here the list of molecular descriptors calculated by Dragon: constitutional descriptorsmolecular weight, average molecular weight
sum of atomic van der Waals volumes (scaled on Carbon atom), sum of atomic Sanderson electronegativities (scaled on Carbon atom), sum of atomic polarizabilities (scaled on Carbon atom), sum of Kier-Hall electrotopological states
mean atomic van der Waals volume (scaled on Carbon atom), mean atomic Sanderson electronegativity (scaled on Carbon atom), mean atomic polarizability (scaled on Carbon atom), mean electrotopological state
number of atoms, non-H atoms, bonds, non-H bonds, multiple bonds
sum of conventional bond orders (H-depleted)
aromatic ratio
number of rings, circuits, rotatable bonds
rotatable bond fraction
number of double bonds, triple bonds, aromatic bonds, Hydrogen atoms, Carbon atoms, Nitrogen atoms, Oxygen atoms, Phosphorous atoms, Sulfur atoms, Fluorine atoms, Chlorine atoms, Bromine atoms, Iodine atoms, Boron atoms, heavy atoms, halogen atoms, 3-membered rings, 4-membered rings, 5-membered rings, 6-membered rings, 7-membered rings, 8-membered rings, 9-membered rings, 10-membered rings, 11-membered rings, 12-membered rings, benzene-like rings
topological descriptorsfirst Zagreb index M1, first Zagreb index by valence vertex degrees, second Zagreb index M2, second Zagreb index by valence vertex degrees, Quadratic index
Narumi simple topological index (log), Narumi harmonic topological index, Narumi geometric topological index, Total structure connectivity index, Pogliani index, ramification index, polarity number
log of product of row sums (PRS), average vertex distance degree, mean square distance index (Balaban), Schultz Molecular Topological Index (MTI), Schultz MTI by valence vertex degrees, Gutman Molecular Topological Index, Gutman MTI by valence vertex degrees
Xu index, superpendentic index
Wiener W index, mean Wiener index, Harary H index, square reciprocal distance sum index, quasi-Wiener index (Kirchhoff number), first Mohar index TI1, second Mohar index TI2, spanning tree number (log), hyper-distance-path index, reciprocal hyper-distance-path index, detour index, hyper-detour index, reciprocal hyper-detour index, distance/detour index, all-path Wiener index, Wiener-type index from Z weighted distance matrix (Barysz matrix), Wiener-type index from mass weighted distance matrix, Wiener-type index from van der Waals weighted distance matrix, Wiener-type index from electronegativity weighted distance matrix, Wiener-type index from polarizability weighted distance matrix
Balaban distance connectivity index, Balaban-type index from Z weighted distance matrix (Barysz matrix), Balaban-type index from mass weighted distance matrix, Balaban-type index from van der Waals weighted distance matrix, Balaban-type index from electronegativity weighted distance matrix, Balaban-type index from polarizability weighted distance matrix
maximal electrotopological negative variation, maximal electrotopological positive variation, molecular electrotopological variation, E-state topological parameter, Kier symmetry index
1-path Kier alpha-modified shape index, 2-path Kier alpha-modified shape index, 3-path Kier alpha-modified shape index, Kier flexibility index, Kier benzene-likeliness index
path/walk 2 - Randic shape index, path/walk 3 - Randic shape index, path/walk 4 - Randic shape index, path/walk 5 - Randic shape index
2D Petitjean shape index, eccentric connectivity index, eccentricity, average eccentricity, eccentric, mean distance degree deviation, unipolarity, centralization, variation, Balaban centric index, Lopping centric index, radial centric information index, distance/detour ring indices
sum of topological distances between different heteroatom pairs
walk and path countsmolecular walk counts, total walk count, self-returning walk counts, molecular path counts, molecular multiple path counts, total path count
conventional bond-order ID number, Randic ID number, Balaban ID number
ratio of multiple path count over path count, difference between multiple path count and path count
connectivity indicesconnectivity indices, average connectivity indices, valence connectivity indices, average valence connectivity indices, solvation connectivity indices
modified Randic connectivity index, reciprocal distance Randic-type index, reciprocal distance squared Randic-type index
information indicesinformation index on molecular size, total information index of atomic composition, mean information index on atomic composition
mean information content on the distance equality, mean information content on the distance magnitude, mean information content on the distance degree equality, mean information content on the distance degree magnitude
total information content on the distance equality, total information content on the distance magnitude, mean information content on the vertex degree equality, mean information content on the vertex degree magnitude
graph vertex complexity index, graph distance complexity index (log), Balaban U index, Balaban V index, Balaban X index, Balaban Y index
Basak indices of neighborhood symmetry
2D autocorrelationsBroto-Moreau autocorrelations of a topological structure, Moran autocorrelations, Geary autocorrelations
edge adjacency indicesedge connectivity index of order 0, edge connectivity index of order 1
eigenvalues from edge adj. matrix weighted by edge degrees, eigenvalues from edge adj. matrix weighted by dipole moments, eigenvalues from edge adj. matrix weighted by resonance integrals
spectral moments from edge adj. matrix, spectral moments from edge adj. matrix weighted by edge degrees, spectral moments from edge adj. matrix weighted by dipole moments, spectral moments from edge adj. matrix weighted by resonance integrals
Burden eigenvalueseigenvalues from the Burden matrix weighted by atomic masses, eigenvalues from the Burden matrix weighted by atomic van der Waals volumes, eigenvalues from the Burden matrix weighted by atomic Sanderson electronegativities, eigenvalues from the Burden matrix weighted by atomic polarizabilities
topological charge indicestopological charge indices, mean topological charge indices, global topological charge index
eigenvalue-based indicesLovasz-Pelikan index (leading eigenvalue), leading eigenvalue from Z weighted distance matrix (Barysz matrix), leading eigenvalue from mass weighted distance matrix, leading eigenvalue from van der Waals weighted distance matrix, leading eigenvalue from electronegativity weighted distance matrix, leading eigenvalue from polarizability weighted distance matrix
eigenvalue sum from Z weighted distance matrix (Barysz matrix), eigenvalue sum from mass weighted distance matrix, eigenvalue sum from van der Waals weighted distance matrix, eigenvalue sum from electronegativity weighted distance matrix, eigenvalue sum from polarizability weighted distance matrix
absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix), absolute eigenvalue sum from mass weighted distance matrix, bsolute eigenvalue sum from van der Waals weighted distance matrix, absolute eigenvalue sum from electronegativity weighted distance matrix, absolute eigenvalue sum from polarizability weighted distance matrix
eigenvector coefficient sum from adjacency matrix, average eigenvector coefficient sum from adjacency matrix
Randic-type eigenvector-based index from adjacency matrix, average Randic-type eigenvector-based index from adjacency matrix
eigenvector coefficient sum from distance matrix, average eigenvector coefficient sum from distance matrix
Randic-type eigenvector-based index from distance matrix, average Randic-type eigenvector-based index from distance matrix
eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix), average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix), average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
eigenvector coefficient sum from mass weighted distance matrix, average eigenvector coefficient sum from mass weighted distance matrix
Randic-type eigenvector-based index from mass weighted distance matrix, average Randic-type eigenvector-based index from mass weighted distance matrix
eigenvector coefficient sum from van der Waals weighted distance matrix, average eigenvector coefficient sum from van der Waals weighted distance matrix
Randic-type eigenvector-based index from van der Waals weighted distance matrix, average Randic-type eigenvector-based index from van der Waals weighted distance matrix
eigenvector coefficient sum from electronegativity weighted distance matrix, average eigenvector coefficient sum from electronegativity weighted distance matrix
Randic-type eigenvector-based index from electronegativity weighted distance matrix, average Randic-type eigenvector-based index from electronegativity weighted distance matrix
eigenvector coefficient sum from polarizability weighted distance matrix, average eigenvector coefficient sum from polarizability weighted distance matrix
Randic-type eigenvector-based index from polarizability weighted distance matrix, average Randic-type eigenvector-based index from polarizability weighted distance matrix
Randic molecular profilesmolecular profiles, shape profiles
geometrical descriptors3D-Wiener index, 3D-Balaban index, 3D-Harary index
average geometric distance degree, D/D index, average distance/distance degree
gravitational index G1, gravitational index G2 (bond-restricted), radius of gyration (mass weighted), span R, average span R
molecular eccentricity, spherosity, asphericity, folding degree index, 3D Petitjean shape index, length-to-breadth ratio by WHIM, absolute eigenvalue sum on geometry matrix
Harmonic Oscillator Model of Aromaticity index, Jug RC index, aromaticity index, HOMA total
COMMA2 descriptors, sum of geometrical distances between different heteroatom pairs
RDF descriptors
3D-MoRSE descriptors WHIM descriptors
GETAWAY descriptors
functional group countsterminal primary C(sp3), total secondary C(sp3), total tertiary C(sp3), total quaternary C(sp3), ring secondary C(sp3), ring tertiary C(sp3), ring quaternary C(sp3)
aromatic C(sp2), unsubstituted benzene C(sp2), substituted benzene C(sp2), non-aromatic conjugated C(sp2), terminal primary C(sp2), aliphatic secondary C(sp2), aliphatic tertiary C(sp2), allenes groups, terminal C(sp), non-terminal C(sp)
cyanates (aliphatic), cyanates (aromatic), isocyanates (aliphatic), isocyanates (aromatic), thiocyanates (aliphatic), thiocyanates (aromatic), isothiocyanates (aliphatic), isothiocyanates (aromatic)
carboxylic acids (aliphatic), carboxylic acids (aromatic), esters (aliphatic), esters (aromatic), primary amides (aliphatic), primary amides (aromatic), secondary amides (aliphatic), secondary amides (aromatic), tertiary amides (aliphatic), tertiary amides (aromatic), (thio-) carbamates (aliphatic), (thio-) carbamates (aromatic), acyl halogenides (aliphatic), acyl halogenides (aromatic), thioacids (aliphatic), thioacids (aromatic), dithioacids (aliphatic), dithioacids (aromatic), thioesters (aliphatic), thioesters (aromatic), dithioesters (aliphatic), dithioesters (aromatic), aldehydes (aliphatic), aldehydes (aromatic), ketones (aliphatic), ketones (aromatic), urea (thio-) derivatives, carbonate (thio-) derivatives, amidine derivatives, guanidine derivatives, imines (aliphatic), imines (aromatic), oximes (aliphatic), oximes (aromatic)
primary amines (aliphatic), primary amines (aromatic), secondary amines (aliphatic), secondary amines (aromatic), tertiary amines (aliphatic), tertiary amines (aromatic), N hydrazines, N azo-derivatives, nitriles (aliphatic), nitriles (aromatic), positively charged N, quaternary N, hydroxylamines (aliphatic), hydroxylamines (aromatic), N-nitroso groups (aliphatic), N-nitroso groups (aromatic), nitroso groups (aliphatic), nitroso groups (aromatic), nitro groups (aliphatic), nitro groups (aromatic), imides, hydrazones
hydroxyl groups, aromatic hydroxyls, primary alcohols, secondary alcohols, tertiary alcohols, ethers (aliphatic), ethers (aromatic), hypohalogenides (aliphatic), hypohalogenides (aromatic), anhydrides (thio-), water molecules, thiols, thioketones
sulfides, disulfides, sulfoxides, sulfones, sulfenic (thio-) acids, sulfinic (thio-/dithio-) acids, sulfonic (thio-/dithio-) acids, sulfuric (thio-/dithio-) acids, sulfites (thio-/dithio-), sulfonates (thio-/dithio-), sulfates (thio-/dithio-), sulfonamides (thio-/dithio-)
phosphites (thio-), phosphates (thio-), phosphanes, phosphonates (thio-), phosphoranes (thio-)
CH2RX, CHR2X, CR3X, R=CHX, R=CRX, R#CX, CHRX2, CR2X2, R=CX2, CRX3, X on aromatic ring, X on ring C(sp3), X on ring C(sp2), X on exo-conjugated C
Aziridines, Oxiranes, Thiranes, Azetidines, Oxetanes, Thiethanes, Beta-Lactams, Pyrrolidines, Oxolanes, tetrahydro-thiophenes, Pyrroles, Pyrazoles, Imidazoles, Furanesm, Thiophenes, Oxazoles, Isoxazoles, Thiazoles, Isothiazoles, Triazoles, Pyridines, Pyridazines, Pyrimidines, Pyrazines, 1-3-5-Triazines, 1-2-4-Triazines
Hydrogen bond donors, Hydrogen bond acceptors, intramolecular H-bonds
Ghose-Crippen atom-centred fragments charge descriptorsmaximum positive charge, maximum negative charge, total positive charge, total negative charge, total absolute charge (electronic charge index - ECI), mean absolute charge (charge polarization), total squared charge, relative positive charge, relative negative charge, submolecular polarity parameter, topological electronic descriptor, topological electronic descriptor (bond resctricted), partial charge weighted topological electronic descriptor, local dipole index
molecular propertiesunsaturation index
hydrophilic factor
Ghose-Crippen molar refractivity
topological polar surface area using N,O polar contributions, topological polar surface area using N,O,S,P polar contributions
Moriguchi octanol-water partition coeff. (MlogP), Squared Moriguchi octanol-water partition coeff. (MlogP^2)
Ghose-Crippen octanol-water partition coeff. (AlogP), Squared Ghose-Crippen octanol-water partition coeff. (AlogP^2)
Lipinski Alert index
Ghose-Viswanadhan-Wendoloski drug-like index at 80%, Ghose-Viswanadhan-Wendoloski drug-like index at 50%
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%, Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%, Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%, Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%, Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%, Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%, Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%, Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50%
Verhaar model of Fish base-line toxicity from MLOGP (mmol/l), Verhaar model of Daphnia base-line toxicity from MLOGP (mmol/l), Verhaar model of Algae base-line toxicity from MLOGP (mmol/l)
2D binary fingerprintsB01[C-C] presence/absence of C-C at topological distance 1
B01[C-N] presence/absence of C-N at topological distance 1
B01[C-O] presence/absence of C-O at topological distance 1
B01[C-S] presence/absence of C-S at topological distance 1
B01[C-P] presence/absence of C-P at topological distance 1
B01[C-F] presence/absence of C-F at topological distance 1
B01[C-Cl] presence/absence of C-Cl at topological distance 1
B01[C-Br] presence/absence of C-Br at topological distance 1
B01[C-I] presence/absence of C-I at topological distance 1
B01[C-B] presence/absence of C-B at topological distance 1
B01[C-Si] presence/absence of C-Si at topological distance 1
B01[C-X] presence/absence of C-X at topological distance 1
B01[N-N] presence/absence of N-N at topological distance 2
B01[N-O] presence/absence of C-N at topological distance 2
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B10[Si-X] presence/absence of Si-X at topological distance 10
B10[X-X] presence/absence of X-X at topological distance 10, where X: any other atom, except hydrogen
2D frequency fingerprintsF01[C-C] frequency of C-C at topological distance 1
F01[C-N] frequency of C-N at topological distance 1
F01[C-O] frequency of C-O at topological distance 1
F01[C-S] frequency of C-S at topological distance 1
F01[C-P] frequency of C-P at topological distance 1
F01[C-F] frequency of C-F at topological distance 1
F01[C-Cl] frequency of C-Cl at topological distance 1
F01[C-Br] frequency of C-Br at topological distance 1
F01[C-I] frequency of C-I at topological distance 1
F01[C-B] frequency of C-B at topological distance 1
F01[C-Si] frequency of C-Si at topological distance 1
F01[C-X] frequency of C-X at topological distance 1
F01[N-N] frequency of C-C at topological distance 2
F01[N-O] frequency of C-N at topological distance 2
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F10[Si-X] frequency of Si-X at topological distance 10
F10[X-X] frequency of X-X at topological distance 10
where X: any other atom, except hydrogen