kappa module¶
structure. You can get 7 molecular kappa 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
Email: gadsby@163.com and oriental-cds@163.com
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kappa.CalculateFlexibility(mol)[source]¶ Calculation of Kier molecular flexibility index
—->phi
Usage:
result=CalculateFlexibility(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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kappa.CalculateKappa1(mol)[source]¶ Calculation of molecular shape index for one bonded fragment
—->kappa1
Usage:
result=CalculateKappa1(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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kappa.CalculateKappa2(mol)[source]¶ Calculation of molecular shape index for two bonded fragment
—->kappa2
Usage:
result=CalculateKappa2(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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kappa.CalculateKappa3(mol)[source]¶ Calculation of molecular shape index for three bonded fragment
—->kappa3
Usage:
result=CalculateKappa3(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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kappa.CalculateKappaAlapha1(mol)[source]¶ Calculation of molecular shape index for one bonded fragment
with Alapha
—->kappam1
Usage:
result=CalculateKappaAlapha1(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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kappa.CalculateKappaAlapha2(mol)[source]¶ Calculation of molecular shape index for two bonded fragment
with Alapha
—->kappam2
Usage:
result=CalculateKappaAlapha2(mol)
Input: mol is a molecule object.
Output: result is a numeric value.