Package Bio :: Package NMR :: Module NOEtools
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Module NOEtools

source code

NOEtools: For predicting NOE coordinates from assignment data.

The input and output are modelled on nmrview peaklists. This modules is suitable for directly generating an nmrview peaklist with predicted crosspeaks directly from the input assignment peaklist.

Functions [hide private]
 
predictNOE(peaklist, originNuc, detectedNuc, originResNum, toResNum)
Predict the i->j NOE position based on self peak (diagonal) assignments
source code
 
_data_map(labelline) source code
 
_col_ave(list, col) source code
Variables [hide private]
  __package__ = 'Bio.NMR'
Function Details [hide private]

predictNOE(peaklist, originNuc, detectedNuc, originResNum, toResNum)

source code 

Predict the i->j NOE position based on self peak (diagonal) assignments

Parameters

peaklist : xprtools.Peaklist
List of peaks from which to derive predictions
originNuc : str
Name of originating nucleus.
originResNum : int
Index of originating residue.
detectedNuc : str
Name of detected nucleus.
toResNum : int
Index of detected residue.

Returns

returnLine : str
The .xpk file entry for the predicted crosspeak.

Examples

Using predictNOE(peaklist,"N15","H1",10,12) where peaklist is of the type xpktools.peaklist would generate a .xpk file entry for a crosspeak that originated on N15 of residue 10 and ended up as magnetization detected on the H1 nucleus of residue 12

Notes

The initial peaklist is assumed to be diagonal (self peaks only) and currently there is no checking done to insure that this assumption holds true. Check your peaklist for errors and off diagonal peaks before attempting to use predictNOE.