Changes in Dragon 5.5 descriptors

In Dragon 6.0, the user is not allowed choosing whether to use the standard Dragon molecule representation or keep the one defined in the input file. Regardless of the explicit bond specification in the input file, the program always converts the uploaded molecular structures into an internal standard representation for bond order and aromaticity detection.

 

The calculation of Edge adjacency indices has been fixed in Dragon 6.0.16 since calculations of eigenvalues and eigenvectors gave problems due to the presence of not symmetric edge adjacency matrices. Values may differ with previous versions of Dragon.

 

A logarithmic transformation (i.e., ln(1 + x)) has been applied to some descriptors that usually have large values in order to make them more useful for QSAR modeling.

 

The extended formula for calculation of the valence vertex degrees of atoms with principal quantum number L larger than 2 has been replaced with the simplified formula (i.e., vertex degree minus the number of attached atoms) except for Kier-Hall molecular connectivity indices, leading to significant differences in values of ZM1V, ZMV2, SMTIV, and GMTIV.

 

2D autocorrelations are now calculated from H-filled molecular graphs in order to enhance their utility in modeling also for hydrocarbons.

 

The series of VE and VR indices (ex eigenvalue-based indices) calculated from different graph-theoretical matrices are now calculated on the basis of the absolute value of the coefficient of the last eigenvector, instead of the first eigenvector.

 

Lipinski Alert Index (LAI) has been transformed into a drug-like index; the new one cRo5 is simply the complement of the old LAI.

 

Some small differences may be encountered in indices of neighborhood symmetry (i.e., IC, TIC, SIC, BIC, CIC), when calculated for small molecules. Particularly, for TIC, SIC, BIC, and CIC of large order (4 and 5), zero instead of the missing value code will be provided if the corresponding order path doesn't exist in the molecule.

 

Burden eigenvalues are slightly changed because the Burden matrix is now calculated by adding 0.1 to terminal bonds.

 

The formula for the unsaturation index (Ui) was slightly changed and one novel index Uc for molecule unsaturation was introduced.

 

The molecular descriptors that show the largest differences from Dragon 5.5 are reported below.

 

Dragon 5.5 descriptors that may have different value in Dragon 6.0.

ID 5.5

Symbol 5.5

Block 5.5

Symbol 6.0

Block 6.0

Sub-block 6.0

19

nCIR

number of circuits

nCIR

Ring descriptors

Basic descriptors

36

nHM

number of heavy atoms

nHM

Constitutional indices

Basic descriptors

44

nR09

number of 9-membered rings

nR09

Ring descriptors

Basic descriptors

45

nR10

number of 10-membered rings

nR10

Ring descriptors

Basic descriptors

46

nR11

number of 11-membered rings

nR11

Ring descriptors

Basic descriptors

47

nR12

number of 12-membered rings

nR12

Ring descriptors

Basic descriptors

50

ZM1V

first Zagreb index by valence vertex degrees

ZM1V

Topological indices

Vertex degree-based indices

52

ZM2V

second Zagreb index by valence vertex degrees

ZM2V

Topological indices

Vertex degree-based indices

63

MSD

mean square distance index (Balaban)

MSD

Topological indices

Distance-based indices

64

SMTI

Schultz Molecular Topological Index (MTI)

SMTI

Topological indices

MTI indices

65

SMTIV

Schultz MTI by valence vertex degrees

SMTIV

Topological indices

MTI indices

67

GMTIV

Gutman MTI by valence vertex degrees

GMTIV

Topological indices

MTI indices

78

HyDp

hyper-distance-path index

HyWi_D

2D matrix-based descriptors

Topological distance matrix (D)

81

ww

hyper-detour index

HyWi_Dt

2D matrix-based descriptors

Detour matrix (Dt)

128

D/Dr09

distance/detour ring index of order 9

D/Dtr09

Ring descriptors

Basic descriptors

129

D/Dr10

distance/detour ring index of order 10

D/Dtr10

Ring descriptors

Basic descriptors

130

D/Dr11

distance/detour ring index of order 11

D/Dtr11

Ring descriptors

Basic descriptors

131

D/Dr12

distance/detour ring index of order 12

D/Dtr12

Ring descriptors

Basic descriptors

178

TWC

total walk count

TWC

Walk and path counts

ID numbers

209

TPC

total path count

TPC

Walk and path counts

ID numbers

210

piID

conventional bond-order ID number

piID

Walk and path counts

ID numbers

211

PCR

ratio of multiple path count over path count

PCR

Walk and path counts

ID numbers

212

PCD

difference between multiple path count and path count

PCD

Walk and path counts

ID numbers

213

CID

Randic ID number

CID

Walk and path counts

ID numbers

214

BID

Balaban ID number

BID

Walk and path counts

ID numbers

295 – 326

ATS1m – ATS8p

Broto-Moreau autocorrelation of a topological structure

ATS1m – ATS8p

2D autocorrelations

Broto-Moreau autocorrelations

327 – 358

MATS1m – MATS8p

Moran autocorrelation

MATS1m – MATS8p

2D autocorrelations

Moran autocorrelations

359 – 390

GATS1m – GATS8p

Geary autocorrelation

GATS1m – GATS8p

2D autocorrelations

Geary autocorrelations

498 – 561

BEHm1 – BELp8

highest eigenvalues of Burden matrix / lowest eigenvalues of Burden matrix /

SpMax1_Bh(m) – SpMin8_Bh(p)

Burden eigenvalues

Largest eigenvalues – Smallest eigenvalues

599

VEA1

eigenvector coefficient sum from adjacency matrix

VE1_A

2D matrix-based descriptors

Adjacency matrix (A)

600

VEA2

average eigenvector coefficient sum from adjacency matrix

VE2_A

2D matrix-based descriptors

Adjacency matrix (A)

601

VRA1

Randic-type eigenvector-based index from adjacency matrix

VR1_A

2D matrix-based descriptors

Adjacency matrix (A)

602

VRA2

average Randic-type eigenvector-based index from adjacency matrix

VR2_A

2D matrix-based descriptors

Adjacency matrix (A)

603

VED1

eigenvector coefficient sum from distance matrix

VE1_D

2D matrix-based descriptors

Topological distance matrix (D)

604

VED2

average eigenvector coefficient sum from distance matrix

VE2_D

2D matrix-based descriptors

Topological distance matrix (D)

605

VRD1

Randic-type eigenvector-based index from distance matrix

VR1_D

2D matrix-based descriptors

Topological distance matrix (D)

606

VRD2

average Randic-type eigenvector-based index from distance matrix

VR2_D

2D matrix-based descriptors

Topological distance matrix (D)

607

VEZ1

eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)

VE1_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

608

VEZ2

average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)

VE2_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

609

VRZ1

Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)

VR1_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

610

VRZ2

average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)

VR2_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

611

VEm1

eigenvector coefficient sum from mass weighted distance matrix

VE1_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

612

VEm2

average eigenvector coefficient sum from mass weighted distance matrix

VE2_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

613

VRm1

Randic-type eigenvector-based index from mass weighted distance matrix

VR1_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

614

VRm2

average Randic-type eigenvector-based index from mass weighted distance matrix

VR2_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

615

VEv1

eigenvector coefficient sum from van der Waals weighted distance matrix

VE1_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

616

VEv2

average eigenvector coefficient sum from van der Waals weighted distance matrix

VE2_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

617

VRv1

Randic-type eigenvector-based index from van der Waals weighted distance matrix

VR1_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

618

VRv2

average Randic-type eigenvector-based index from van der Waals weighted distance matrix

VR2_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

619

VEe1

eigenvector coefficient sum from electronegativity weighted distance matrix

VE1_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

620

VEe2

average eigenvector coefficient sum from electronegativity weighted distance matrix

VE2_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

621

VRe1

Randic-type eigenvector-based index from electronegativity weighted distance matrix

VR1_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

622

VRe2

average Randic-type eigenvector-based index from electronegativity weighted distance matrix

VR2_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

623

VEp1

eigenvector coefficient sum from polarizability weighted distance matrix

VE1_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

624

VEp2

average eigenvector coefficient sum from polarizability weighted distance matrix

VE2_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

625

VRp1

Randic-type eigenvector-based index from polarizability weighted distance matrix

VR1_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

626

VRp2

average Randic-type eigenvector-based index from polarizability weighted distance matrix

VR2_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

1645

LAI

Lipinski Alert index

cRo5

Drug-like indices

Basic indices

 

Most of the labels of Dragon descriptors have been changed either because they were placed in a different block or to provide more meaningful and understandable labels.

 

List of molecular descriptors with a different symbol in Dragon 6.0.

ID 5.5

Symbol 5.5

Symbol 6.0

Block 6.0

Sub-block 6.0

62

VDA

AVS_D

2D matrix-based descriptors

Topological distance matrix (D)

70

W

Wi_D

2D matrix-based descriptors

Topological distance matrix (D)

71

WA

WiA_D

2D matrix-based descriptors

Topological distance matrix (D)

72

Har

Wi_H2

2D matrix-based descriptors

Reciprocal squared distance matrix (H2)

73

Har2

H_D

2D matrix-based descriptors

Topological distance matrix (D)

74

QW

QW_L

2D matrix-based descriptors

Laplace matrix (L)

75

TI1

TI1_L

2D matrix-based descriptors

Laplace matrix (L)

76

TI2

TI2_L

2D matrix-based descriptors

Laplace matrix (L)

77

STN

STN_L

2D matrix-based descriptors

Laplace matrix (L)

78

HyDp

HyWi_D

2D matrix-based descriptors

Topological distance matrix (D)

80

w

Wi_Dt

2D matrix-based descriptors

Detour matrix (Dt)

81

D/D

Wi_D/Dt

2D matrix-based descriptors

Detour matrix (Dt)

85

WhetZ

Wi_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

86

Whetm

Wi_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

87

Whetv

Wi_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

88

Whete

Wi_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by atomic Sanderson electronegativity (Dz(e))

89

Whetp

Wi_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

90

J

J_D

2D matrix-based descriptors

Topological distance matrix (D)

91

JhetZ

J_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

92

Jhetm

J_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

93

Jhetv

J_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

93

Jhete

J_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

94

Jhetp

J_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

120

Lop

LOC

Topological indices

Centric indices

122

D/Dr03

D/Dtr03

Ring descriptors

Basic descriptors

123

D/Dr04

D/Dtr04

Ring descriptors

Basic descriptors

124

D/Dr05

D/Dtr05

Ring descriptors

Basic descriptors

125

D/Dr06

D/Dtr06

Ring descriptors

Basic descriptors

126

D/Dr07

D/Dtr07

Ring descriptors

Basic descriptors

127

D/Dr08

D/Dtr08

Ring descriptors

Basic descriptors

128

D/Dr09

D/Dtr09

Ring descriptors

Basic descriptors

129

D/Dr10

D/Dtr10

Ring descriptors

Basic descriptors

130

D/Dr11

D/Dtr11

Ring descriptors

Basic descriptors

131

D/Dr12

D/Dtr12

Ring descriptors

Basic descriptors

391

EPS0

Chi0_EA

Edge adjacency indices

Connectivity-like indices

392

EPS1

Chi1_EA

Edge adjacency indices

Connectivity-like indices

393

EEig01x

Eig01_AEA(bo)

Edge adjacency indices

Eigenvalues

394

EEig02x

Eig02_AEA(bo)

Edge adjacency indices

Eigenvalues

395

EEig03x

Eig03_AEA(bo)

Edge adjacency indices

Eigenvalues

396

EEig04x

Eig04_AEA(bo)

Edge adjacency indices

Eigenvalues

397

EEig05x

Eig05_AEA(bo)

Edge adjacency indices

Eigenvalues

398

EEig06x

Eig06_AEA(bo)

Edge adjacency indices

Eigenvalues

399

EEig07x

Eig07_AEA(bo)

Edge adjacency indices

Eigenvalues

400

EEig08x

Eig08_AEA(bo)

Edge adjacency indices

Eigenvalues

401

EEig09x

Eig09_AEA(bo)

Edge adjacency indices

Eigenvalues

402

EEig10x

Eig10_AEA(bo)

Edge adjacency indices

Eigenvalues

403

EEig11x

Eig11_AEA(bo)

Edge adjacency indices

Eigenvalues

404

EEig12x

Eig12_AEA(bo)

Edge adjacency indices

Eigenvalues

405

EEig13x

Eig13_AEA(bo)

Edge adjacency indices

Eigenvalues

406

EEig14x

Eig14_AEA(bo)

Edge adjacency indices

Eigenvalues

407

EEig15x

Eig15_AEA(bo)

Edge adjacency indices

Eigenvalues

408

EEig01d

Eig01_AEA(dm)

Edge adjacency indices

Eigenvalues

409

EEig02d

Eig02_AEA(dm)

Edge adjacency indices

Eigenvalues

410

EEig03d

Eig03_AEA(dm)

Edge adjacency indices

Eigenvalues

411

EEig04d

Eig04_AEA(dm)

Edge adjacency indices

Eigenvalues

412

EEig05d

Eig05_AEA(dm)

Edge adjacency indices

Eigenvalues

413

EEig06d

Eig06_AEA(dm)

Edge adjacency indices

Eigenvalues

414

EEig07d

Eig07_AEA(dm)

Edge adjacency indices

Eigenvalues

415

EEig08d

Eig08_AEA(dm)

Edge adjacency indices

Eigenvalues

416

EEig09d

Eig09_AEA(dm)

Edge adjacency indices

Eigenvalues

417

EEig10d

Eig10_AEA(dm)

Edge adjacency indices

Eigenvalues

418

EEig11d

Eig11_AEA(dm)

Edge adjacency indices

Eigenvalues

419

EEig12d

Eig12_AEA(dm)

Edge adjacency indices

Eigenvalues

420

EEig13d

Eig13_AEA(dm)

Edge adjacency indices

Eigenvalues

421

EEig14d

Eig14_AEA(dm)

Edge adjacency indices

Eigenvalues

422

EEig15d

Eig15_AEA(dm)

Edge adjacency indices

Eigenvalues

423

EEig01r

Eig01_AEA(ri)

Edge adjacency indices

Eigenvalues

424

EEig02r

Eig02_AEA(ri)

Edge adjacency indices

Eigenvalues

425

EEig03r

Eig03_AEA(ri)

Edge adjacency indices

Eigenvalues

426

EEig04r

Eig04_AEA(ri)

Edge adjacency indices

Eigenvalues

427

EEig05r

Eig05_AEA(ri)

Edge adjacency indices

Eigenvalues

428

EEig06r

Eig06_AEA(ri)

Edge adjacency indices

Eigenvalues

429

EEig07r

Eig07_AEA(ri)

Edge adjacency indices

Eigenvalues

430

EEig08r

Eig08_AEA(ri)

Edge adjacency indices

Eigenvalues

431

EEig09r

Eig09_AEA(ri)

Edge adjacency indices

Eigenvalues

432

EEig10r

Eig10_AEA(ri)

Edge adjacency indices

Eigenvalues

433

EEig11r

Eig11_AEA(ri)

Edge adjacency indices

Eigenvalues

434

EEig12r

Eig12_AEA(ri)

Edge adjacency indices

Eigenvalues

435

EEig13r

Eig13_AEA(ri)

Edge adjacency indices

Eigenvalues

436

EEig14r

Eig14_AEA(ri)

Edge adjacency indices

Eigenvalues

437

EEig15r

Eig15_AEA(ri)

Edge adjacency indices

Eigenvalues

439

ESpm02u

SM02_EA

Edge adjacency indices

Spectral moments

440

ESpm03u

SM03_EA

Edge adjacency indices

Spectral moments

441

ESpm04u

SM04_EA

Edge adjacency indices

Spectral moments

442

ESpm05u

SM05_EA

Edge adjacency indices

Spectral moments

443

ESpm06u

SM06_EA

Edge adjacency indices

Spectral moments

444

ESpm07u

SM07_EA

Edge adjacency indices

Spectral moments

445

ESpm08u

SM08_EA

Edge adjacency indices

Spectral moments

446

ESpm09u

SM09_EA

Edge adjacency indices

Spectral moments

447

ESpm10u

SM10_EA

Edge adjacency indices

Spectral moments

448

ESpm11u

SM11_EA

Edge adjacency indices

Spectral moments

449

ESpm12u

SM12_EA

Edge adjacency indices

Spectral moments

450

ESpm13u

SM13_EA

Edge adjacency indices

Spectral moments

451

ESpm14u

SM14_EA

Edge adjacency indices

Spectral moments

452

ESpm15u

SM15_EA

Edge adjacency indices

Spectral moments

454

ESpm02x

SM02_AEA(bo)

Edge adjacency indices

Spectral moments

455

ESpm03x

SM03_AEA(bo)

Edge adjacency indices

Spectral moments

456

ESpm04x

SM04_AEA(bo)

Edge adjacency indices

Spectral moments

457

ESpm05x

SM05_AEA(bo)

Edge adjacency indices

Spectral moments

458

ESpm06x

SM06_AEA(bo)

Edge adjacency indices

Spectral moments

459

ESpm07x

SM07_AEA(bo)

Edge adjacency indices

Spectral moments

460

ESpm08x

SM08_AEA(bo)

Edge adjacency indices

Spectral moments

461

ESpm09x

SM09_AEA(bo)

Edge adjacency indices

Spectral moments

462

ESpm10x

SM10_AEA(bo)

Edge adjacency indices

Spectral moments

463

ESpm11x

SM11_AEA(bo)

Edge adjacency indices

Spectral moments

464

ESpm12x

SM12_AEA(bo)

Edge adjacency indices

Spectral moments

465

ESpm13x

SM13_AEA(bo)

Edge adjacency indices

Spectral moments

466

ESpm14x

SM14_AEA(bo)

Edge adjacency indices

Spectral moments

467

ESpm15x

SM15_AEA(bo)

Edge adjacency indices

Spectral moments

469

ESpm02d

SM02_AEA(dm)

Edge adjacency indices

Spectral moments

470

ESpm03d

SM03_AEA(dm)

Edge adjacency indices

Spectral moments

471

ESpm04d

SM04_AEA(dm)

Edge adjacency indices

Spectral moments

472

ESpm05d

SM05_AEA(dm)

Edge adjacency indices

Spectral moments

473

ESpm06d

SM06_AEA(dm)

Edge adjacency indices

Spectral moments

474

ESpm07d

SM07_AEA(dm)

Edge adjacency indices

Spectral moments

475

ESpm08d

SM08_AEA(dm)

Edge adjacency indices

Spectral moments

476

ESpm09d

SM09_AEA(dm)

Edge adjacency indices

Spectral moments

477

ESpm10d

SM10_AEA(dm)

Edge adjacency indices

Spectral moments

478

ESpm11d

SM11_AEA(dm)

Edge adjacency indices

Spectral moments

479

ESpm12d

SM12_AEA(dm)

Edge adjacency indices

Spectral moments

480

ESpm13d

SM13_AEA(dm)

Edge adjacency indices

Spectral moments

481

ESpm14d

SM14_AEA(dm)

Edge adjacency indices

Spectral moments

482

ESpm15d

SM15_AEA(dm)

Edge adjacency indices

Spectral moments

484

ESpm02r

SM02_AEA(ri)

Edge adjacency indices

Spectral moments

485

ESpm03r

SM03_AEA(ri)

Edge adjacency indices

Spectral moments

486

ESpm04r

SM04_AEA(ri)

Edge adjacency indices

Spectral moments

487

ESpm05r

SM05_AEA(ri)

Edge adjacency indices

Spectral moments

488

ESpm06r

SM06_AEA(ri)

Edge adjacency indices

Spectral moments

489

ESpm07r

SM07_AEA(ri)

Edge adjacency indices

Spectral moments

490

ESpm08r

SM08_AEA(ri)

Edge adjacency indices

Spectral moments

491

ESpm09r

SM09_AEA(ri)

Edge adjacency indices

Spectral moments

492

ESpm10r

SM10_AEA(ri)

Edge adjacency indices

Spectral moments

493

ESpm11r

SM11_AEA(ri)

Edge adjacency indices

Spectral moments

494

ESpm12r

SM12_AEA(ri)

Edge adjacency indices

Spectral moments

495

ESpm13r

SM13_AEA(ri)

Edge adjacency indices

Spectral moments

496

ESpm14r

SM14_AEA(ri)

Edge adjacency indices

Spectral moments

497

ESpm15r

SM15_AEA(ri)

Edge adjacency indices

Spectral moments

498

BEHm1

SpMax1_Bh(m)

Burden eigenvalues

Largest eigenvalues

499

BEHm2

SpMax2_Bh(m)

Burden eigenvalues

Largest eigenvalues

500

BEHm3

SpMax3_Bh(m)

Burden eigenvalues

Largest eigenvalues

501

BEHm4

SpMax4_Bh(m)

Burden eigenvalues

Largest eigenvalues

502

BEHm5

SpMax5_Bh(m)

Burden eigenvalues

Largest eigenvalues

503

BEHm6

SpMax6_Bh(m)

Burden eigenvalues

Largest eigenvalues

504

BEHm7

SpMax7_Bh(m)

Burden eigenvalues

Largest eigenvalues

505

BEHm8

SpMax8_Bh(m)

Burden eigenvalues

Largest eigenvalues

506

BELm1

SpMin1_Bh(m)

Burden eigenvalues

Smallest eigenvalues

507

BELm2

SpMin2_Bh(m)

Burden eigenvalues

Smallest eigenvalues

508

BELm3

SpMin3_Bh(m)

Burden eigenvalues

Smallest eigenvalues

509

BELm4

SpMin4_Bh(m)

Burden eigenvalues

Smallest eigenvalues

510

BELm5

SpMin5_Bh(m)

Burden eigenvalues

Smallest eigenvalues

511

BELm6

SpMin6_Bh(m)

Burden eigenvalues

Smallest eigenvalues

512

BELm7

SpMin7_Bh(m)

Burden eigenvalues

Smallest eigenvalues

513

BELm8

SpMin8_Bh(m)

Burden eigenvalues

Smallest eigenvalues

514

BEHe1

SpMax1_Bh(e)

Burden eigenvalues

Largest eigenvalues

515

BEHe2

SpMax2_Bh(e)

Burden eigenvalues

Largest eigenvalues

516

BEHe3

SpMax3_Bh(e)

Burden eigenvalues

Largest eigenvalues

517

BEHe4

SpMax4_Bh(e)

Burden eigenvalues

Largest eigenvalues

518

BEHe5

SpMax5_Bh(e)

Burden eigenvalues

Largest eigenvalues

519

BEHe6

SpMax6_Bh(e)

Burden eigenvalues

Largest eigenvalues

520

BEHe7

SpMax7_Bh(e)

Burden eigenvalues

Largest eigenvalues

521

BEHe8

SpMax8_Bh(e)

Burden eigenvalues

Largest eigenvalues

522

BELe1

SpMin1_Bh(e)

Burden eigenvalues

Smallest eigenvalues

523

BELe2

SpMin2_Bh(e)

Burden eigenvalues

Smallest eigenvalues

524

BELe3

SpMin3_Bh(e)

Burden eigenvalues

Smallest eigenvalues

525

BELe4

SpMin4_Bh(e)

Burden eigenvalues

Smallest eigenvalues

526

BELe5

SpMin5_Bh(e)

Burden eigenvalues

Smallest eigenvalues

527

BELe6

SpMin6_Bh(e)

Burden eigenvalues

Smallest eigenvalues

528

BELe7

SpMin7_Bh(e)

Burden eigenvalues

Smallest eigenvalues

529

BELe8

SpMin8_Bh(e)

Burden eigenvalues

Smallest eigenvalues

530

BEHp1

SpMax1_Bh(p)

Burden eigenvalues

Largest eigenvalues

531

BEHp2

SpMax2_Bh(p)

Burden eigenvalues

Largest eigenvalues

532

BEHp3

SpMax3_Bh(p)

Burden eigenvalues

Largest eigenvalues

533

BEHp4

SpMax4_Bh(p)

Burden eigenvalues

Largest eigenvalues

534

BEHp5

SpMax5_Bh(p)

Burden eigenvalues

Largest eigenvalues

535

BEHp6

SpMax6_Bh(p)

Burden eigenvalues

Largest eigenvalues

536

BEHp7

SpMax7_Bh(p)

Burden eigenvalues

Largest eigenvalues

537

BEHp8

SpMax8_Bh(p)

Burden eigenvalues

Largest eigenvalues

538

BELp1

SpMin1_Bh(p)

Burden eigenvalues

Smallest eigenvalues

539

BELp2

SpMin2_Bh(p)

Burden eigenvalues

Smallest eigenvalues

540

BELp3

SpMin3_Bh(p)

Burden eigenvalues

Smallest eigenvalues

541

BELp4

SpMin4_Bh(p)

Burden eigenvalues

Smallest eigenvalues

542

BELp5

SpMin5_Bh(p)

Burden eigenvalues

Smallest eigenvalues

543

BELp6

SpMin6_Bh(p)

Burden eigenvalues

Smallest eigenvalues

544

BELp7

SpMin7_Bh(p)

Burden eigenvalues

Smallest eigenvalues

545

BELp8

SpMin8_Bh(p)

Burden eigenvalues

Smallest eigenvalues

583

LP1

SpMax_A

2D matrix-based descriptors

Adjacency matrix (A)

584

Eig1Z

SpMax_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

585

Eig1m

SpMax_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

586

Eig1v

SpMax_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

587

Eig1e

SpMax_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

588

Eig1p

SpMax_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

589

SEigZ

SM1_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

590

SEigm

SM1_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

591

SEigv

SM1_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

592

SEige

SM1_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

593

SEigp

SM1_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

594

AEigZ

SpAbs_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

595

AEigm

SpAbs_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

596

AEigv

SpAbs_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

597

AEige

SpAbs_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

598

AEigp

SpAbs_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

599

VEA1

VE1_A

2D matrix-based descriptors

Adjacency matrix (A)

600

VEA2

VE2_A

2D matrix-based descriptors

Adjacency matrix (A)

601

VRA1

VR1_A

2D matrix-based descriptors

Adjacency matrix (A)

602

VRA2

VR2_A

2D matrix-based descriptors

Adjacency matrix (A)

603

VED1

VE1_D

2D matrix-based descriptors

Topological distance matrix (D)

604

VED2

VE2_D

2D matrix-based descriptors

Topological distance matrix (D)

605

VRD1

VR1_D

2D matrix-based descriptors

Topological distance matrix (D)

606

VRD2

VR2_D

2D matrix-based descriptors

Topological distance matrix (D)

607

VEZ1

VE1_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

608

VEZ2

VE2_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

609

VRZ1

VR1_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

610

VRZ2

VR2_Dz(Z)

2D matrix-based descriptors

Barysz matrix weighted by atomic number (Dz(Z))

611

VEm1

VE1_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

612

VEm2

VE2_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

613

VRm1

VR1_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

614

VRm2

VR2_Dz(m)

2D matrix-based descriptors

Barysz matrix weighted by mass (Dz(m))

615

VEv1

VE1_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

616

VEv2

VE2_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

617

VRv1

VR1_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

618

VRv2

VR2_Dz(v)

2D matrix-based descriptors

Barysz matrix weighted by Van der Waals volume (Dz(v))

619

VEe1

VE1_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

620

VEe2

VE2_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

621

VRe1

VR1_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

622

VRe2

VR2_Dz(e)

2D matrix-based descriptors

Barysz matrix weighted by Sanderson electronegativity (Dz(e))

623

VEp1

VE1_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

624

VEp2

VE2_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

625

VRp1

VR1_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

626

VRp2

VR2_Dz(p)

2D matrix-based descriptors

Barysz matrix weighted by polarizability (Dz(p))

668

W3D

Wi_G

3D matrix-based descriptors

Geometrical distance matrix (G)

669

J3D

J_G

3D matrix-based descriptors

Geometrical distance matrix (G)

670

H3D

H_G

3D matrix-based descriptors

Geometrical distance matrix (G)

671

AGDD

AVS_G

3D matrix-based descriptors

Geometrical distance matrix (G)

672

DDI

Wi_G/D

3D matrix-based descriptors

Distance/distance matrix (G/D)

673

ADDD

AVS_G/D

3D matrix-based descriptors

Distance/distance matrix (G/D)

682

FDI

SpMaxA_G/D

3D matrix-based descriptors

Distance/distance matrix (G/D)

685

SEig

SpAbs_G/D

3D matrix-based descriptors

Distance/distance matrix (G/D)

687

RCI

CMBL

Geometrical descriptors

Delocalization-degree indices

1634

PCWTe

PCWTE2

Charge descriptors

Basic descriptors

1645

LAI

cRo5

Drug-like indices

Basic indices

1646

GVWAI-80

CMC-80

Drug-like indices

Basic indices

1647

GVWAI-50

CMC-50

Drug-like indices

Basic indices