moran module¶
The calculation of Moran 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
Email: gadsby@163.com and oriental-cds@163.com
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moran.
CalculateMoranAutoElectronegativity
(mol)[source]¶ Calculation of Moran autocorrelation descriptors based on
carbon-scaled atomic Sanderson electronegativity.
Usage:
res=CalculateMoranAutoElectronegativity(mol)
Input: mol is a molecule object.
Output: res is a dict form containing eight moran autocorrealtion
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moran.
CalculateMoranAutoMass
(mol)[source]¶ Calculation of Moran 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 moran autocorrealtion
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moran.
CalculateMoranAutoPolarizability
(mol)[source]¶ Calculation of Moran autocorrelation descriptors based on
carbon-scaled atomic polarizability.
Usage:
res=CalculateMoranAutoPolarizability(mol)
Input: mol is a molecule object.
Output: res is a dict form containing eight moran autocorrealtion
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moran.
CalculateMoranAutoVolume
(mol)[source]¶ Calculation of Moran autocorrelation descriptors based on
carbon-scaled atomic van der Waals volume.
Usage:
res=CalculateMoranAutoVolume(mol)
Input: mol is a molecule object.
Output: res is a dict form containing eight moran autocorrealtion
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moran.
GetMoranAuto
(mol)[source]¶ Calcualate all Moran autocorrelation descriptors.
(carbon-scaled atomic mass, carbon-scaled atomic van der Waals volume,
carbon-scaled atomic Sanderson electronegativity,
carbon-scaled atomic polarizability)
Usage:
res=GetMoranAuto(mol)
Input: mol is a molecule object.
Output: res is a dict form containing all moran autocorrealtion