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- CalculateMoranAutoElectronegativity(mol)
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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
descriptors.
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- CalculateMoranAutoMass(mol)
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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
descriptors.
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- CalculateMoranAutoPolarizability(mol)
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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
descriptors.
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- CalculateMoranAutoVolume(mol)
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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
descriptors.
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- GetMoranAuto(mol)
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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
descriptors.
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