moe module

include LabuteASA, TPSA, slogPVSA, MRVSA, PEOEVSA, EstateVSA and VSAEstate,

respectively (60).

If you have any question about these indices please contact me via email.

Authors: Zhijiang Yao and Dongsheng Cao.

Date: 2016.06.04

Email: gadsby@163.com and oriental-cds@163.com

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moe.CalculateEstateVSA(mol, bins=None)

MOE-type descriptors using Estate indices and surface area

contributions.

estateBins=[-0.390,0.290,0.717,1.165,1.540,1.807,2.05,4.69,9.17,15.0]

You can specify your own bins to compute some descriptors

Usage:

result=CalculateEstateVSA(mol)

Input: mol is a molecule object

Output: result is a dict form

moe.CalculateLabuteASA(mol)

Calculation of Labute’s Approximate Surface Area (ASA from MOE)

Usage:

result=CalculateLabuteASA(mol)

Input: mol is a molecule object

Output: result is a dict form

moe.CalculatePEOEVSA(mol, bins=None)

MOE-type descriptors using partial charges and surface

area contributions.

chgBins=[-.3,-.25,-.20,-.15,-.10,-.05,0,.05,.10,.15,.20,.25,.30]

You can specify your own bins to compute some descriptors

Usage:

result=CalculatePEOEVSA(mol)

Input: mol is a molecule object

Output: result is a dict form

moe.CalculateSLOGPVSA(mol, bins=None)

MOE-type descriptors using LogP contributions and surface

area contributions.

logpBins=[-0.4,-0.2,0,0.1,0.15,0.2,0.25,0.3,0.4,0.5,0.6]

You can specify your own bins to compute some descriptors.

Usage:

result=CalculateSLOGPVSA(mol)

Input: mol is a molecule object

Output: result is a dict form

moe.CalculateSMRVSA(mol, bins=None)

MOE-type descriptors using MR contributions and surface

area contributions.

mrBins=[1.29, 1.82, 2.24, 2.45, 2.75, 3.05, 3.63,3.8,4.0]

You can specify your own bins to compute some descriptors.

Usage:

result=CalculateSMRVSA(mol)

Input: mol is a molecule object

Output: result is a dict form

moe.CalculateTPSA(mol)

Calculation of topological polar surface area based on fragments.

Implementation based on the Daylight contrib program tpsa.

Usage:

result=CalculateTPSA(mol)

Input: mol is a molecule object

Output: result is a dict form

moe.CalculateVSAEstate(mol, bins=None)

MOE-type descriptors using Estate indices and surface

area contributions.

vsaBins=[4.78,5.00,5.410,5.740,6.00,6.07,6.45,7.00,11.0]

You can specify your own bins to compute some descriptors

Usage:

result=CalculateVSAEstate(mol)

Input: mol is a molecule object

Output: result is a dict form

moe.GetMOE(mol)

The calculation of MOE-type descriptors (ALL).

Usage:

result=GetMOE(mol)

Input: mol is a molecule object

Output: result is a dict form