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- 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
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- 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
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- 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
#################################################################
- 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
#################################################################
- 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
#################################################################
- 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
#################################################################
- 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
#################################################################
- 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
#################################################################
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