moreaubroto module¶

The calculation of Moreau-Broto autocorrelation descriptors. You can get 32

molecular decriptors. 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

moreaubroto.CalculateMoreauBrotoAutoElectronegativity(mol)[source]¶

Calculation of Moreau-Broto autocorrelation descriptors based on

carbon-scaled atomic Sanderson electronegativity.

Usage:

res=CalculateMoreauBrotoAutoElectronegativity(mol)

Input: mol is a molcule object.

Output: res is a dict form containing eight moreau broto autocorrealtion

moreaubroto.CalculateMoreauBrotoAutoMass(mol)[source]¶

Calculation of Moreau-Broto autocorrelation descriptors based on

carbon-scaled atomic mass.

Usage:

res=CalculateMoreauBrotoAutoMass(mol)

Input: mol is a molecule object.

Output: res is a dict form containing eight moreau broto autocorrealtion

moreaubroto.CalculateMoreauBrotoAutoPolarizability(mol)[source]¶

Calculation of Moreau-Broto autocorrelation descriptors based on

carbon-scaled atomic polarizability.

res=CalculateMoreauBrotoAutoPolarizability(mol)

Input: mol is a molcule object.

Output: res is a dict form containing eight moreau broto autocorrealtion

moreaubroto.CalculateMoreauBrotoAutoVolume(mol)[source]¶

Calculation of Moreau-Broto autocorrelation descriptors based on

carbon-scaled atomic van der Waals volume.

Usage:

res=CalculateMoreauBrotoAutoVolume(mol)

Input: mol is a molcule object.

Output: res is a dict form containing eight moreau broto autocorrealtion

moreaubroto.GetMoreauBrotoAuto(mol)[source]¶

Calcualate all Moreau-Broto autocorrelation descriptors.

(carbon-scaled atomic mass, carbon-scaled atomic van der Waals volume,

carbon-scaled atomic Sanderson electronegativity,

carbon-scaled atomic polarizability)

Usage:

res=GetMoreauBrotoAuto(mol)

Input: mol is a molecule object.

Output: res is a dict form containing all moreau broto autocorrelation