charge module

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The calculation of Charge descriptors based on Gasteiger/Marseli partial

charges(25). 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

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charge.CalculateAllMaxNCharge(mol)

Most negative charge on all atoms

–>Qmin

Usage:

result=CalculateAllMaxNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateAllMaxPCharge(mol)

Most positive charge on ALL atoms

–>Qmax

Usage:

result=CalculateAllMaxPCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateAllSumSquareCharge(mol)

The sum of square charges on all atoms

–>Qass

Usage:

result=CalculateAllSumSquareCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateCMaxNCharge(mol)

Most negative charge on C atoms

–>QCmin

Usage:

result=CalculateCMaxNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateCMaxPCharge(mol)

Most positive charge on C atoms

–>QCmax

Usage:

result=CalculateCMaxPCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateCSumSquareCharge(mol)

The sum of square charges on all C atoms

–>QCss

Usage:

result=CalculateCSumSquareCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateHMaxNCharge(mol)

Most negative charge on H atoms

–>QHmin

Usage:

result=CalculateHMaxNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateHMaxPCharge(mol)

Most positive charge on H atoms

–>QHmax

Usage:

result=CalculateHMaxPCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateHSumSquareCharge(mol)

The sum of square charges on all H atoms

–>QHss

Usage:

result=CalculateHSumSquareCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateLocalDipoleIndex(mol)

Calculation of local dipole index (D)

–>LDI

Usage:

result=CalculateLocalDipoleIndex(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateMeanAbsoulteCharge(mol)

The average absolute charge

–>Mac

Usage:

result=CalculateMeanAbsoulteCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateMeanNCharge(mol)

The average negative charge

–>Mnc

Usage:

result=CalculateMeanNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateMeanPCharge(mol)

The average postive charge

–>Mpc

Usage:

result=CalculateMeanPCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateNMaxNCharge(mol)

Most negative charge on N atoms

–>QNmin

Usage:

result=CalculateNMaxNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateNMaxPCharge(mol)

Most positive charge on N atoms

–>QNmax

Usage:

result=CalculateNMaxPCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateNSumSquareCharge(mol)

The sum of square charges on all N atoms

–>QNss

Usage:

result=CalculateNSumSquareCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateOMaxNCharge(mol)

Most negative charge on O atoms

–>QOmin

Usage:

result=CalculateOMaxNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateOMaxPCharge(mol)

Most positive charge on O atoms

–>QOmax

Usage:

result=CalculateOMaxPCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateOSumSquareCharge(mol)

The sum of square charges on all O atoms

–>QOss

Usage:

result=CalculateOSumSquareCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateRelativeNCharge(mol)

The partial charge of the most negative atom divided

by the total negative charge.

–>Rnc

Usage:

result=CalculateRelativeNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateRelativePCharge(mol)

The partial charge of the most positive atom divided by

the total positive charge.

–>Rpc

Usage:

result=CalculateRelativePCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateSubmolPolarityPara(mol)

Calculation of submolecular polarity parameter(SPP)

–>SPP

Usage:

result=CalculateSubmolPolarityPara(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateTotalAbsoulteCharge(mol)

The total absolute charge

–>Tac

Usage:

result=CalculateTotalAbsoulteCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateTotalNCharge(mol)

The total negative charge

–>Tnc

Usage:

result=CalculateTotalNCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.CalculateTotalPCharge(mol)

The total postive charge

–>Tpc

Usage:

result=CalculateTotalPCharge(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

charge.GetCharge(mol)

Get the dictionary of constitutional descriptors for given moelcule mol

Usage:

result=GetCharge(mol)

Input: mol is a molecule object.

Output: result is a dict form containing all charge descriptors.