moe | index /home/orient/pydpi/drug/moe.py

`##############################################################################
This module mainly implements the calculation of MOE-type descriptors, which
include LabuteASA, TPSA, slogPVSA, MRVSA, PEOEVSA, EstateVSA and VSAEstate,
respectively (59).
If you have any question about these indices please contact me via email.
My email adress is orientalcds@gmail.com
Created on Tue May 24 10:29:47 2011
@author: Dongsheng Cao
##############################################################################`

Modules
`` |  |
rdkit.Chem | rdkit.Chem.EState.EState_VSA | rdkit.Chem.MolSurf |

Functions
`` |  | 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 #################################################################` 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 #################################################################` 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 #################################################################`

Data
`` |  | Version = 1.0