geary module¶

structure. You can get 32 molecular autocorrelation 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

geary.CalculateGearyAutoElectronegativity(mol)[source]¶

Calculation of Geary autocorrelation descriptors based on

carbon-scaled atomic Sanderson electronegativity.

Usage:

res=CalculateGearyAutoElectronegativity(mol)

Input: mol is a molecule object.

Output: res is a dict form containing eight geary autocorrealtion

geary.CalculateGearyAutoMass(mol)[source]¶

Calculation of Geary autocorrelation descriptors based on

carbon-scaled atomic mass.

Usage:

res=CalculateMoranAutoMass(mol)

Input: mol is a molecule object.

Output: res is a dict form containing eight geary autocorrealtion

geary.CalculateGearyAutoPolarizability(mol)[source]¶

Calculation of Geary autocorrelation descriptors based on

carbon-scaled atomic polarizability.

Usage:

res=CalculateGearyAutoPolarizability(mol)

Input: mol is a molecule object.

Output: res is a dict form containing eight geary autocorrealtion

geary.CalculateGearyAutoVolume(mol)[source]¶

Calculation of Geary autocorrelation descriptors based on

carbon-scaled atomic van der Waals volume.

Usage:

res=CalculateGearyAutoVolume(mol)

Input: mol is a molecule object.

Output: res is a dict form containing eight geary autocorrealtion

geary.GetGearyAuto(mol)[source]¶

Calcualate all Geary autocorrelation descriptors.

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

carbon-scaled atomic Sanderson electronegativity,

carbon-scaled atomic polarizability)

Usage:

res=GetGearyAuto(mol)

Input: mol is a molecule object.

Output: res is a dict form containing all geary autocorrealtion