connectivity module

structure. You can get 44 molecular connectivity 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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connectivity.CalculateChi0(mol)

Calculation of molecular connectivity chi index for path order 0

—->Chi0

Usage:

result=CalculateChi0(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi1(mol)

Calculation of molecular connectivity chi index for path order 1

(i.e.,Radich)

—->Chi1

Usage:

result=CalculateChi1(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi10p(mol)

Calculation of molecular connectivity chi index for path order 10

—->Chi10

Usage:

result=CalculateChi10p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi2(mol)

Calculation of molecular connectivity chi index for path order 2

—->Chi2

Usage:

result=CalculateChi2(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi3c(mol)

Calculation of molecular connectivity chi index for cluster

—->Chi3c

Usage:

result=CalculateChi3c(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi3ch(mol)

Calculation of molecular connectivity chi index for cycles of 3

—->Chi3ch

Usage:

result=CalculateChi3ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi3p(mol)

Calculation of molecular connectivity chi index for path order 3

—->Chi3

Usage:

result=CalculateChi3p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi4c(mol)

Calculation of molecular connectivity chi index for cluster

—->Chi4c

Usage:

result=CalculateChi4c(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi4ch(mol)

Calculation of molecular connectivity chi index for cycles of 4

—->Chi4ch

Usage:

result=CalculateChi4ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi4p(mol)

Calculation of molecular connectivity chi index for path order 4

—->Chi4

Usage:

result=CalculateChi4p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi4pc(mol)

Calculation of molecular connectivity chi index for path/cluster

—->Chi4pc

Usage:

result=CalculateChi4pc(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi5ch(mol)

Calculation of molecular connectivity chi index for cycles of 5

—->Chi5ch

Usage:

result=CalculateChi5ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi5p(mol)

Calculation of molecular connectivity chi index for path order 5

—->Chi5

Usage:

result=CalculateChi5p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi6ch(mol)

Calculation of molecular connectivity chi index for cycles of 6

—->Chi6ch

Usage:

result=CalculateChi6ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi6p(mol)

Calculation of molecular connectivity chi index for path order 6

—->Chi6

Usage:

result=CalculateChi6p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi7p(mol)

Calculation of molecular connectivity chi index for path order 7

—->Chi7

Usage:

result=CalculateChi7p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi8p(mol)

Calculation of molecular connectivity chi index for path order 8

—->Chi8

Usage:

result=CalculateChi8p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChi9p(mol)

Calculation of molecular connectivity chi index for path order 9

—->Chi9

Usage:

result=CalculateChi9p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv0(mol)

Calculation of valence molecular connectivity chi index for

path order 0

—->Chiv0

Usage:

result=CalculateChiv0(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv1(mol)

Calculation of valence molecular connectivity chi index for

path order 1

—->Chiv1

Usage:

result=CalculateChiv1(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv10p(mol)

Calculation of valence molecular connectivity chi index for

path order 10

—->Chiv10

Usage:

result=CalculateChiv10p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv2(mol)

Calculation of valence molecular connectivity chi index for

path order 2

—->Chiv2

Usage:

result=CalculateChiv2(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv3c(mol)

Calculation of valence molecular connectivity chi index for cluster

—->Chiv3c

Usage:

result=CalculateChiv3c(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv3ch(mol)

Calculation of valence molecular connectivity chi index

for cycles of 3

—->Chiv3ch

Usage:

result=CalculateChiv3ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv3p(mol)

Calculation of valence molecular connectivity chi index for

path order 3

—->Chiv3

Usage:

result=CalculateChiv3p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv4c(mol)

Calculation of valence molecular connectivity chi index for cluster

—->Chiv4c

Usage:

result=CalculateChiv4c(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv4ch(mol)

Calculation of valence molecular connectivity chi index for

cycles of 4

—->Chiv4ch

Usage:

result=CalculateChiv4ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv4p(mol)

Calculation of valence molecular connectivity chi index for

path order 4

—->Chiv4

Usage:

result=CalculateChiv4p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv4pc(mol)

Calculation of valence molecular connectivity chi index for

path/cluster

—->Chiv4pc

Usage:

result=CalculateChiv4pc(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv5ch(mol)

Calculation of valence molecular connectivity chi index for

cycles of 5

—->Chiv5ch

Usage:

result=CalculateChiv5ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv5p(mol)

Calculation of valence molecular connectivity chi index for

path order 5

—->Chiv5

Usage:

result=CalculateChiv5p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv6ch(mol)

Calculation of valence molecular connectivity chi index for

cycles of 6

—->Chiv6ch

Usage:

result=CalculateChiv6ch(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv6p(mol)

Calculation of valence molecular connectivity chi index for

path order 6

—->Chiv6

Usage:

result=CalculateChiv6p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv7p(mol)

Calculation of valence molecular connectivity chi index for

path order 7

—->Chiv7

Usage:

result=CalculateChiv7p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv8p(mol)

Calculation of valence molecular connectivity chi index for

path order 8

—->Chiv8

Usage:

result=CalculateChiv8p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateChiv9p(mol)

Calculation of valence molecular connectivity chi index for

path order 9

—->Chiv9

Usage:

result=CalculateChiv9p(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateDeltaChi0(mol)

Calculation of the difference between chi0v and chi0

—->dchi0

Usage:

result=CalculateDeltaChi0(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateDeltaChi1(mol)

Calculation of the difference between chi1v and chi1

—->dchi1

Usage:

result=CalculateDeltaChi1(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateDeltaChi2(mol)

Calculation of the difference between chi2v and chi2

—->dchi2

Usage:

result=CalculateDeltaChi2(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateDeltaChi3(mol)

Calculation of the difference between chi3v and chi3

—->dchi3

Usage:

result=CalculateDeltaChi3(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateDeltaChi3c4pc(mol)

Calculation of the difference between chi3c and chi4pc

—->knotp

Usage:

result=CalculateDeltaChi3c4pc(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateDeltaChi4(mol)

Calculation of the difference between chi4v and chi4

—->dchi4

Usage:

result=CalculateDeltaChi4(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateDeltaChiv3c4pc(mol)

Calculation of the difference between chiv3c and chiv4pc

—->knotpv

Usage:

result=CalculateDeltaChiv3c4pc(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.CalculateMeanRandic(mol)

Calculation of mean chi1 (Randic) connectivity index.

—->mchi1

Usage:

result=CalculateMeanRandic(mol)

Input: mol is a molecule object.

Output: result is a numeric value

connectivity.GetConnectivity(mol)

Get the dictionary of connectivity descriptors for given moelcule mol

Usage:

result=GetConnectivity(mol)

Input: mol is a molecule object.

Output: result is a dict form containing all connectivity indices