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- CalculateMoreauBrotoAutoElectronegativity(mol)
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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
descriptors.
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- CalculateMoreauBrotoAutoMass(mol)
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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
descriptors.
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- CalculateMoreauBrotoAutoPolarizability(mol)
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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
descriptors.
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- CalculateMoreauBrotoAutoVolume(mol)
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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
descriptors.
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- GetMoreauBrotoAuto(mol)
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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
descriptors.
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