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- CalculateGearyAutoElectronegativity(mol)
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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
descriptors.
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- CalculateGearyAutoMass(mol)
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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
descriptors.
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- CalculateGearyAutoPolarizability(mol)
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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
descriptors.
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- CalculateGearyAutoVolume(mol)
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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
descriptors.
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- GetGearyAuto(mol)
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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
descriptors.
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