topology module

structure. You can get 25 molecular topological descriptors. You can freely

use and distribute it. If you hava any problem, you could contact with us timely!

Authors: Zhijiang Yao and Dongsheng Cao.

Date: 2016.06.04

Email: gadsby@163.com and oriental-cds@163.com

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topology.CalculateArithmeticTopoIndex(mol)

Arithmetic topological index by Narumi

—->Arto

Usage:

result=CalculateArithmeticTopoIndex(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateBalaban(mol)

Calculation of Balaban index in a molecule

—->J

Usage:

result=CalculateBalaban(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateBertzCT(mol)

A topological index meant to quantify “complexity” of molecules.

Consists of a sum of two terms, one representing the complexity

of the bonding, the other representing the complexity of the

distribution of heteroatoms.

From S. H. Bertz, J. Am. Chem. Soc., vol 103, 3599-3601 (1981)

—->BertzCT(log value)

Usage:

result=CalculateBertzCT(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateDiameter(mol)

Calculation of diameter, which is Largest value

in the distance matrix [Petitjean 1992].

—->diametert

Usage:

result=CalculateDiameter(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateGeometricTopoIndex(mol)

Geometric topological index by Narumi

—->Geto

Usage:

result=CalculateGeometricTopoIndex(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateGraphDistance(mol)

Calculation of graph distance index

—->Tigdi(log value)

Usage:

result=CalculateGraphDistance(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateGutmanTopo(mol)

Calculation of Gutman molecular topological index based on

simple vertex degree

—->GMTI(log value)

Usage:

result=CalculateGutmanTopo(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateHarary(mol)

Calculation of Harary number

—->Thara

Usage:

result=CalculateHarary(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateHarmonicTopoIndex(mol)

Calculation of harmonic topological index proposed by Narnumi.

—->Hato

Usage:

result=CalculateHarmonicTopoIndex(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateIpc(mol)

This returns the information content of the coefficients of the

characteristic polynomial of the adjacency matrix of a

hydrogen-suppressed graph of a molecule.

‘avg = 1’ returns the information content divided by the total

population.

From D. Bonchev & N. Trinajstic, J. Chem. Phys. vol 67,

4517-4533 (1977)

—->Ipc(log value)

Usage:

result=CalculateIpc(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateMZagreb1(mol)

Calculation of Modified Zagreb index with order 1 in a molecule

—->MZM1

Usage:

result=CalculateMZagreb1(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateMZagreb2(mol)

Calculation of Modified Zagreb index with order 2 in a molecule

—->MZM2

Usage:

result=CalculateMZagreb2(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateMeanWeiner(mol)

Calculation of Mean Weiner number in a molecule

—->AW

Usage:

result=CalculateWeiner(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculatePetitjean(mol)

Calculation of Petitjean based on topology.

Value of (diameter - radius) / diameter as defined in [Petitjean 1992].

—->petitjeant

Usage:

result=CalculatePetitjean(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculatePlatt(mol)

Calculation of Platt number in a molecule

—->Platt

Usage:

result=CalculatePlatt(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculatePoglianiIndex(mol)

Calculation of Poglicani index

The Pogliani index (Dz) is the sum over all non-hydrogen atoms

of a modified vertex degree calculated as the ratio

of the number of valence electrons over the principal

quantum number of an atom [L. Pogliani, J.Phys.Chem.

1996, 100, 18065-18077].

—->DZ

Usage:

result=CalculatePoglianiIndex(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculatePolarityNumber(mol)

Calculation of Polarity number.

It is the number of pairs of vertexes at

distance matrix equal to 3

—->Pol

Usage:

result=CalculatePolarityNumber(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateQuadratic(mol)

Calculation of Quadratic index in a molecule

—->Qindex

Usage:

result=CalculateQuadratic(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateRadius(mol)

Calculation of radius based on topology.

It is :If ri is the largest matrix entry in row i of the distance

matrix D,then the radius is defined as the smallest of the ri

[Petitjean 1992].

—->radiust

Usage:

result=CalculateRadius(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateSchiultz(mol)

Calculation of Schiultz number

—->Tsch(log value)

Usage:

result=CalculateSchiultz(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateSimpleTopoIndex(mol)

Calculation of the logarithm of the simple topological index by Narumi,

which is defined as the product of the vertex degree.

—->Sito

Usage:

result=CalculateSimpleTopoIndex(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateWeiner(mol)

Calculation of Weiner number in a molecule

—->W

Usage:

result=CalculateWeiner(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateXuIndex(mol)

Calculation of Xu index

—->Xu

Usage:

result=CalculateXuIndex(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateZagreb1(mol)

Calculation of Zagreb index with order 1 in a molecule

—->ZM1

Usage:

result=CalculateZagreb1(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.CalculateZagreb2(mol)

Calculation of Zagreb index with order 2 in a molecule

—->ZM2

Usage:

result=CalculateZagreb2(mol)

Input: mol is a molecule object

Output: result is a numeric value

topology.GetTopology(mol)

Get the dictionary of constitutional descriptors for given

moelcule mol

Usage:

result=CalculateWeiner(mol)

Input: mol is a molecule object

Output: result is a dict form containing all topological indices.