Symbol
|
Definition
|
Block
|
Sub-block
|
Si
|
sum of first ionization potentials (scaled on Carbon atom)
|
Constitutional indices
|
Basic descriptors
|
Mi
|
mean first ionization potential (scaled on Carbon atom)
|
Constitutional indices
|
Basic descriptors
|
nHet
|
number of heteroatoms
|
Constitutional indices
|
Basic descriptors
|
H%
|
percentage of H atoms
|
Constitutional indices
|
Basic descriptors
|
C%
|
percentage of C atoms
|
Constitutional indices
|
Basic descriptors
|
N%
|
percentage of N atoms
|
Constitutional indices
|
Basic descriptors
|
O%
|
percentage of O atoms
|
Constitutional indices
|
Basic descriptors
|
X%
|
percentage of halogen atoms
|
Constitutional indices
|
Basic descriptors
|
nCsp3
|
number of sp3 hybridized Carbon atoms
|
Constitutional indices
|
Basic descriptors
|
nCsp2
|
number of sp2 hybridized Carbon atoms
|
Constitutional indices
|
Basic descriptors
|
nCsp
|
number of sp hybridized Carbon atoms
|
Constitutional indices
|
Basic descriptors
|
TRS
|
total ring size
|
Ring descriptors
|
Basic descriptors
|
Rperim
|
ring perimeter
|
Ring descriptors
|
Basic descriptors
|
Rbrid
|
ring bridge count
|
Ring descriptors
|
Basic descriptors
|
MCD
|
molecule cyclized degree
|
Ring descriptors
|
Basic descriptors
|
RFD
|
ring fusion density
|
Ring descriptors
|
Basic descriptors
|
RCI
|
ring complexity index
|
Ring descriptors
|
Basic descriptors
|
NRS
|
number of ring systems
|
Ring descriptors
|
Basic descriptors
|
NNRS
|
normalized number of ring systems
|
Ring descriptors
|
Basic descriptors
|
ZM1Kup
|
first Zagreb index by Kupchik vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ZM1Mad
|
first Zagreb index by Madan vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ZM1Per
|
first Zagreb index by perturbation vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ZM1MulPer
|
first Zagreb index by multiplicative perturbation vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ZM2Kup
|
second Zagreb index by Kupchik vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ZM2Mad
|
second Zagreb index by Madan vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ZM2Per
|
second Zagreb index by perturbation vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ZM2MulPer
|
second Zagreb index by multiplicative perturbation vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ON0
|
overall modified Zagreb index of order 0
|
Topological indices
|
Vertex degree-based indices
|
ON0V
|
overall modified Zagreb index of order 0 by valence vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
ON1
|
overall modified Zagreb index of order 1
|
Topological indices
|
Vertex degree-based indices
|
ON1V
|
overall modified Zagreb index of order 1 by valence vertex degrees
|
Topological indices
|
Vertex degree-based indices
|
BBI
|
Bertz branching index
|
Topological indices
|
Vertex degree-based indices
|
DBI
|
Dragon branching index
|
Topological indices
|
Vertex degree-based indices
|
Psi_i_s
|
intrinsic state pseudoconnectivity index - type S
|
Topological indices
|
E-state indices
|
Psi_i_A
|
intrinsic state pseudoconnectivity index - type S average
|
Topological indices
|
E-state indices
|
Psi_i_0
|
intrinsic state pseudoconnectivity index - type 0
|
Topological indices
|
E-state indices
|
Psi_i_1
|
intrinsic state pseudoconnectivity index - type 1
|
Topological indices
|
E-state indices
|
Psi_i_t
|
intrinsic state pseudoconnectivity index - type T
|
Topological indices
|
E-state indices
|
Psi_i_0d
|
intrinsic state pseudoconnectivity index - type 0d
|
Topological indices
|
E-state indices
|
Psi_i_1d
|
intrinsic state pseudoconnectivity index - type 1d
|
Topological indices
|
E-state indices
|
Psi_i_1s
|
intrinsic state pseudoconnectivity index - type 1s
|
Topological indices
|
E-state indices
|
Psi_e_A
|
electrotopological state pseudoconnectivity index - type S average
|
Topological indices
|
E-state indices
|
Psi_e_0
|
electrotopological state pseudoconnectivity index - type 0
|
Topological indices
|
E-state indices
|
Psi_e_1
|
electrotopological state pseudoconnectivity index - type 1
|
Topological indices
|
E-state indices
|
Psi_e_t
|
electrotopological state pseudoconnectivity index - type T
|
Topological indices
|
E-state indices
|
Psi_e_0d
|
electrotopological state pseudoconnectivity index - type 0d
|
Topological indices
|
E-state indices
|
Psi_e_1d
|
electrotopological state pseudoconnectivity index - type 1d
|
Topological indices
|
E-state indices
|
Psi_e_1s
|
electrotopological state pseudoconnectivity index - type 1s
|
Topological indices
|
E-state indices
|
X1Kup
|
Kupchik connectivity index
|
Connectivity indices
|
Randic-like connectivity indices
|
X1Mad
|
connectivity topochemical index
|
Connectivity indices
|
Randic-like connectivity indices
|
X1Per
|
perturbation connectivity index
|
Connectivity indices
|
Randic-like connectivity indices
|
X1MulPer
|
multiplicative perturbation connectivity index
|
Connectivity indices
|
Randic-like connectivity indices
|
J_A
|
Balaban-like index from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
SpPos_A
|
spectral positive sum from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
SpPosA_A
|
normalized spectral positive sum from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
SpPosLog_A
|
logarithmic spectral positive sum from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
SpMaxA_A
|
normalized leading eigenvalue from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
SpDiam_A
|
spectral diameter from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
SpAD_A
|
spectral absolute deviation from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
SpMAD_A
|
spectral mean absolute deviation from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
Ho_A
|
Hosoya-like index (log function) from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
EE_A
|
Estrada-like index (log function) from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
VE3_A
|
logarithmic coefficient sum of the last eigenvector from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
VR3_A
|
logarithmic Randic-like eigenvector-based index from adjacency matrix
|
2D matrix-based descriptors
|
Adjacency matrix (A)
|
Chi_D
|
Randic-like index from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
ChiA_D
|
average Randic-like index from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpPos_D
|
spectral positive sum from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpPosA_D
|
normalized spectral positive sum from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpPosLog_D
|
logarithmic spectral positive sum from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpMax_D
|
leading eigenvalue from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpMaxA_D
|
normalized leading eigenvalue from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpDiam_D
|
spectral diameter from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpAD_D
|
spectral absolute deviation from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpMAD_D
|
spectral mean absolute deviation from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
Ho_D
|
Hosoya-like index (log function) from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
EE_D
|
Estrada-type index (log function) from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SM2_D
|
spectral moment of order 2 from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SM3_D
|
spectral moment of order 3 from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SM4_D
|
spectral moment of order 4 from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SM5_D
|
spectral moment of order 5 from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SM6_D
|
spectral moment of order 6 from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
VE3_D
|
logarithmic coefficient sum of the last eigenvector from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
VR3_D
|
logarithmic Randic-like eigenvector-based index from topological distance matrix
|
2D matrix-based descriptors
|
Topological distance matrix (D)
|
SpPos_L
|
spectral positive sum from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SpPosA_L
|
normalized spectral positive sum from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SpPosLog_L
|
logarithmic spectral positive sum from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SpMax_L
|
leading eigenvalue from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SpMaxA_L
|
normalized leading eigenvalue from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SpDiam_L
|
spectral diameter from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SpAD_L
|
spectral absolute deviation from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SpMAD_L
|
spectral mean absolute deviation from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
Ho_L
|
Hosoya-like index (log function) from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
EE_L
|
Estrada-type index (log function) from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SM2_L
|
spectral moment of order 2 from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SM3_L
|
spectral moment of order 3 from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SM4_L
|
spectral moment of order 4 from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SM5_L
|
spectral moment of order 5 from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
SM6_L
|
spectral moment of order 6 from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
VE1_L
|
coefficient sum of the last eigenvector from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
VE2_L
|
average coefficient of the last eigenvector from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
VE3_L
|
logarithmic coefficient sum of the last eigenvector from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
VR1_L
|
Randic-like eigenvector-based index from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
VR2_L
|
average Randic-like eigenvector-based index from Laplace matrix
|
2D matrix-based descriptors
|
Laplace matrix (L)
|
AVS_X – VR3_X
|
all from average vertex sum from chi matrix up to logarithmic Randic-like eigenvector-based index from chi matrix
|
2D matrix-based descriptors
|
Chi matrix (X)
|
WiA_H2 – VR3_H2
|
all except for Wiener-like index from reciprocal squared distance matrix (Wi_H2)
|
2D matrix-based descriptors
|
Reciprocal squared distance matrix (H2)
|
WiA_Dt – VR3_Dt
|
all except for Wiener-like index (Wi_Dt) and hyper-Wiener-like index (HyWi_Dt) from reciprocal squared distance matrix
|
2D matrix-based descriptors
|
Detour matrix (Dt)
|
WiA_D/Dt – VR3_D/Dt
|
all except for Wiener-like index from distance / detour matrix (Wi_D/Dt)
|
2D matrix-based descriptors
|
Distance / detour matrix (D/Dt)
|
WiA_Dz(w)
|
average Wiener-like index from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
AVS_Dz(w)
|
average vertex sum from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
H_Dz(w)
|
Harary-like index from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
Chi_Dz(w)
|
Randic-like index from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
ChiA_Dz(w)
|
average Randic-like index from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
HyWi_Dz(w)
|
hyper-Wiener-like index (log function) from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SpPos_Dz(w)
|
spectral positive sum from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SpPosA_Dz(w)
|
normalized spectral positive sum from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SpPosLog_Dz(w)
|
logarithmic spectral positive sum from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SpMaxA_Dz(w)
|
normalized leading eigenvalue from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SpDiam_Dz(w)
|
spectral diameter from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SpAD_Dz(w)
|
spectral absolute deviation from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SpMAD_Dz(w)
|
spectral mean absolute deviation from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
Ho_Dz(w)
|
Hosoya-like index (log function) from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
EE_Dz(w)
|
Estrada-like index (log function) from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SM2_Dz(w)
|
spectral moment of order 2 from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SM3_Dz(w)
|
spectral moment of order 3 from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SM4_Dz(w)
|
spectral moment of order 4 from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SM5_Dz(w)
|
spectral moment of order 5 from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
SM6_Dz(w)
|
spectral moment of order 6 from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
VE3_Dz(w)
|
logarithmic coefficient sum of the last eigenvector from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
VR3_Dz(w)
|
logarithmic Randic-like eigenvector-based index from Barysz matrix
|
2D matrix-based descriptors
|
Barysz matrix weighted by any property (Dz(w))
|
Wi_B(w) – VR3_B(w)
|
all from Wiener-like up to logarithmic Randic-like eigenvector-based index from Burden matrix
|
2D matrix-based descriptors
|
Burden matrix weighted by any property (B(w))
|
ATS1i – ATS8i
|
Broto-Moreau autocorrelation of lag 1 up to 8 (log function) weighted by ionization potential
|
2D autocorrelations
|
Broto-Moreau autocorrelations
|
ATS1s – ATS8s
|
Broto-Moreau autocorrelation of lag 1 up to 8 (log function) weighted by I-state
|
2D autocorrelations
|
Broto-Moreau autocorrelations
|
ATSC1w – ATSC8w
|
Centred Broto-Moreau autocorrelation of lag 1 up to 8 weighted by any property
|
2D autocorrelations
|
Centred Broto-Moreau autocorrelations
|
MATS1i – MATS8i
|
Moran autocorrelation of lag 1 up to 8 weighted by ionization potential
|
2D autocorrelations
|
Moran autocorrelations
|
MATS1s – MATS8s
|
Moran autocorrelation of lag 1 up to 8 by I-state
|
2D autocorrelations
|
Moran autocorrelations
|
GATS1i – GATS8i
|
Geary autocorrelation of lag 1 up to 8 weighted by ionization potential
|
2D autocorrelations
|
Geary autocorrelations
|
GATS1s – GATS8s
|
Geary autocorrelation of lag 1 up to 8 weighted by I-state
|
2D autocorrelations
|
Geary autocorrelations
|
SpMax1_Bh(i) – SpMax8_Bh(i)
|
the first 8 largest eigenvalues of Burden matrix weighted by ionization potential
|
Burden eigenvalues
|
Largest eigenvalues
|
SpMax1_Bh(s) – SpMax8_Bh(s)
|
the first 8 largest eigenvalues of Burden matrix weighted by I-state
|
Burden eigenvalues
|
Largest eigenvalues
|
SpMin1_Bh(i) – SpMin8_Bh(i)
|
the first 8 smallest eigenvalues of Burden matrix weighted by ionization potential
|
Burden eigenvalues
|
Largest eigenvalues
|
SpMin1_Bh(s) – SpMin8_Bh(s)
|
the first 8 smallest eigenvalues of Burden matrix weighted by I-state
|
Burden eigenvalues
|
Largest eigenvalues
|
P_VSA_w_1 - P_VSA_w_8
|
P_VSA-like on property w, bin 1 up to bin 8
|
P_VSA-like descriptors
|
any property w
|
Eta_alpha – Eta_sh_x
|
from eta core count to eta x shape index
|
ETA indices
|
Basic descriptors
|
SpMax_EA(w) – SpMAD_EA(w)
|
from leading eigenvalue to spectral mean absolute deviation from any edge adjacency matrix
|
Edge adjacency indices
|
Spectral indices
|
Chi0_EA(w)
|
connectivity-like index of order 0 from edge adjacency mat. weighted by any property
|
Edge adjacency indices
|
Connectivity-like indices
|
Chi1_EA(w)
|
connectivity-like index of order 1 from edge adjacency mat. weighted by any property
|
Edge adjacency indices
|
Connectivity-like indices
|
SM02_EA(w) – SM15_EA(w)
|
all spectral moments of order 2 uo to 15 from edge adjacency matrix weighted by any property
|
Edge adjacency indices
|
Spectral moments
|
SM02_AEA(ed) – SM15_AEA(ed)
|
spectral moment of order 2 up to 15 from augmented edge adjacency matrix weighted by edge degree
|
Edge adjacency indices
|
Spectral moments
|
Eig01_EA – Eig15_EA
|
the first 15 eigenvalues of the edge adjacency matrix
|
Edge adjacency indices
|
Eigenvalues
|
Eig01_EA(ed) – Eig15_EA(ed)
|
the first 15 eigenvalues of the edge adjacency matrix weighted by edge degree
|
Edge adjacency indices
|
Eigenvalues
|
WiA_G
|
average Wiener-like index from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
Chi_G
|
Randic-like index from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
ChiA_G
|
average Randic-like index from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
HyWi_G
|
hyper-Wiener-like index from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpAbs_G
|
graph energy from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpPos_G
|
spectral positive sum from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpPosA_G
|
normalized spectral positive sum from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpPosLog_G
|
logarithmic spectral positive sum from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpMax_G
|
leading eigenvalue from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpMaxA_G
|
normalized leading eigenvalue from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpDiam_G
|
spectral diameter from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpAD_G
|
spectral absolute deviation from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SpMAD_G
|
spectral mean absolute deviation from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
Ho_G
|
Hosoya-like index (log function) from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
EE_G
|
Estrada-type index (log function) from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SM2_G
|
spectral moment of order 2 from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SM3_G
|
spectral moment of order 3 from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SM4_G
|
spectral moment of order 4 from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SM5_G
|
spectral moment of order 5 from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
SM6_G
|
spectral moment of order 6 from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
VE1_G
|
coefficient sum of the last eigenvector from geometrical matrix
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3D matrix-based descriptors
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Geometrical distance matrix (G)
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VE2_G
|
average coefficient of the last eigenvector from geometrical matrix
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3D matrix-based descriptors
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Geometrical distance matrix (G)
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VE3_G
|
logarithmic coefficient sum of the last eigenvector from geometrical matrix
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3D matrix-based descriptors
|
Geometrical distance matrix (G)
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VR1_G
|
Randic-like eigenvector-based index from geometrical matrix
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3D matrix-based descriptors
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Geometrical distance matrix (G)
|
VR2_G
|
average Randic-like eigenvector-based index from geometrical matrix
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3D matrix-based descriptors
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Geometrical distance matrix (G)
|
VR3_G
|
logarithmic Randic-like eigenvector-based index from geometrical matrix
|
3D matrix-based descriptors
|
Geometrical distance matrix (G)
|
Wi_RG – VR3_RG
|
all from Wiener-like index to logarithmic Randic-like eigenvector-based index from reciprocal squared geometrical matrix
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3D matrix-based descriptors
|
Reciprocal squared geometrical distance matrix (RG)
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WiA_G/D – VR3_G/D
|
all from average Wiener-like index to logarithmic Randic-like eigenvector-based index from reciprocal squared geometrical matrix except for average vertex sum AVS_G/D and graph energy SpAbs_G/D
|
3D matrix-based descriptors
|
Distance/distance matrix (G/D)
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TDB01w – TDB10w
|
3D Topological distance based descriptors - lag 1 up to 10 for any property
|
3D autocorrelations
|
TDB autocorrelations
|
RDF010i – RDF155i
|
Radial Distribution Function / weighted by ionization potential
|
RDF descriptors
|
Weighted by ionization potential
|
RDF010s – RDF155s
|
Radial Distribution Function / weighted by I-state
|
RDF descriptors
|
Weighted by I-state
|
Mor01i – Mor32i
|
signal 01 up to 32 / weighted by ionization potential
|
3D-MoRSE descriptors
|
Weighted by ionization potential
|
Mor01s – Mor32s
|
signal 01 up to 32 / weighted by I-state
|
3D-MoRSE descriptors
|
Weighted by I-state
|
L1i – Vi
|
16 WHIM indices / weighted by ionization potential
|
WHIM descriptors
|
Directional and global descriptors
|
L1s – Vs
|
16 WHIM indices / weighted by I-state
|
WHIM descriptors
|
Directional and global descriptors
|
H0i – H8i
|
H autocorrelation of lag 0 up to 8/ weighted by ionization potential
|
GETAWAY descriptors
|
H-indices
|
HTi
|
H total index / weighted by ionization potential
|
GETAWAY descriptors
|
H-indices
|
HATS0i – HATS8i
|
leverage-weighted autocorrelation of lag 0 up to 8 / weighted by ionization potential
|
GETAWAY descriptors
|
H-indices
|
HATSi
|
leverage-weighted total index / weighted by ionization potential
|
GETAWAY descriptors
|
H-indices
|
H0s – H8s
|
H autocorrelation of lag 0 up to 8 / weighted by I-state
|
GETAWAY descriptors
|
H-indices
|
HTs
|
H total index / weighted by I-state
|
GETAWAY descriptors
|
H-indices
|
HATS0s – HATS8s
|
leverage-weighted autocorrelation of lag 0 / weighted by I-state
|
GETAWAY descriptors
|
H-indices
|
HATSs
|
leverage-weighted total index / weighted by I-state
|
GETAWAY descriptors
|
H-indices
|
R1i – R8i
|
R autocorrelation of lag 1 up to 8/ weighted by ionization potential
|
GETAWAY descriptors
|
R-indices
|
RTi
|
R total index / weighted by ionization potential
|
GETAWAY descriptors
|
R-indices
|
R1i+ – R8i+
|
R maximal autocorrelation of lag 1 up to 8 / weighted by ionization potential
|
GETAWAY descriptors
|
R-indices
|
RTi+
|
R maximal index / weighted by ionization potential
|
GETAWAY descriptors
|
R-indices
|
R1s – R8s
|
R autocorrelation of lag 1 up to 8/ weighted by I-state
|
GETAWAY descriptors
|
R-indices
|
RTs
|
R total index / weighted by I-state
|
GETAWAY descriptors
|
R-indices
|
R1s+ – R8s+
|
R maximal autocorrelation of lag 1 up to 8 / weighted by I-state
|
GETAWAY descriptors
|
R-indices
|
RTs+
|
R maximal index / weighted by I-state
|
GETAWAY descriptors
|
R-indices
|
SsCH3 – NssssSi
|
all descriptors from Sum of sCH3 E-states to Number of atoms of type ssssSi
|
Atom-type E-state indices
|
E-State sums and Atom-type counts
|
CATS2D_00_DD – CATS2D_09_LL
|
all descriptors from CATS2D Donor-Donor at lag 00 to CATS2D Lipophilic-Lipophilic at lag 09
|
CATS 2D
|
Basic descriptors
|
PCWTE1
|
partial charge weighted topological electronic index
|
Charge descriptors
|
Basic descriptors
|
Uc
|
unsaturation count
|
Molecular properties
|
Basic descriptors
|
SAtot
|
total surface area from P_VSA descriptors
|
Molecular properties
|
Basic descriptors
|
SAacc
|
surface area of acceptor atoms from P_VSA descriptors
|
Molecular properties
|
Basic descriptors
|
SAdon
|
surface area of donor atoms from P_VSA descriptors
|
Molecular properties
|
Basic descriptors
|
Vx
|
McGowan volume
|
Molecular properties
|
Basic descriptors
|
VvdwMG
|
van der Waals volume from McGowan volume
|
Molecular properties
|
Basic descriptors
|
VvdwZAZ
|
van der Waals volume from Zhao-Abraham-Zissimos equation
|
Molecular properties
|
Basic descriptors
|
PDI
|
packing density index
|
Molecular properties
|
Basic descriptors
|
DLS_01
|
modified drug-like score from Lipinski (4 rules)
|
Drug-like indices
|
Basic indices
|
DLS_02
|
modified drug-like score from Oprea et al. (6 rules)
|
Drug-like indices
|
Basic indices
|
DLS_03
|
modified drug-like score from Walters et al. (6 rules)
|
Drug-like indices
|
Basic indices
|
DLS_04
|
modified drug-like score from Chen et al. (7 rules)
|
Drug-like indices
|
Basic indices
|
DLS_05
|
modified drug-like score from Zheng et al. (2 rules)
|
Drug-like indices
|
Basic indices
|
DLS_06
|
modified drug-like score from Rishton (6 rules)
|
Drug-like indices
|
Basic indices
|
DLS_07
|
modified drug-like score from Veber et al. (2 rules)
|
Drug-like indices
|
Basic indices
|
DLS_cons
|
Dragon consensus drug-like score
|
Drug-like indices
|
Basic indices
|
LLS_01
|
modified lead-like score from Congreve et al. (6 rules)
|
Drug-like indices
|
Basic indices
|
LLS_02
|
modified lead-like score from Monge et al. (8 rules)
|
Drug-like indices
|
Basic indices
|