molproperty module¶
type of approaches(6), including: LogP; LogP2; MR; TPSA, UI and Hy.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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molproperty.CalculateHydrophilicityFactor(mol)[source]¶ Calculation of hydrophilicity factor. The hydrophilicity
index is described in more detail on page 225 of the
Handbook of Molecular Descriptors (Todeschini and Consonni 2000).
—->Hy
Usage:
result=CalculateHydrophilicityFactor(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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molproperty.CalculateMolLogP(mol)[source]¶ Cacluation of LogP value based on Crippen method
—->LogP
Usage:
result=CalculateMolLogP(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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molproperty.CalculateMolLogP2(mol)[source]¶ Cacluation of LogP^2 value based on Crippen method
—->LogP2
Usage:
result=CalculateMolLogP2(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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molproperty.CalculateMolMR(mol)[source]¶ Cacluation of molecular refraction value based on Crippen method
—->MR
Usage:
result=CalculateMolMR(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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molproperty.CalculateTPSA(mol)[source]¶ calculates the polar surface area of a molecule based upon fragments
Algorithm in:
- Ertl, B. Rohde, P. Selzer
Fast Calculation of Molecular Polar Surface Area as a Sum of
Fragment-based Contributions and Its Application to the Prediction
of Drug Transport Properties, J.Med.Chem. 43, 3714-3717, 2000
Implementation based on the Daylight contrib program tpsa.
—->TPSA
Usage:
result=CalculateTPSA(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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molproperty.CalculateUnsaturationIndex(mol)[source]¶ Calculation of unsaturation index.
—->UI
Usage:
result=CalculateUnsaturationIndex(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
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molproperty.CalculateXlogP(mol)[source]¶ Calculation of Wang octanol water partition coefficient.
—->XLogP
Usage:
result=CalculateXlogP(mol)
Input: mol is a molecule object.
Output: result is a numeric value.