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

Example: 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.

CAVEAT: The initial peaklist is assumed to be diagonal (self peaks only)
and currently there is not checking done to insure that this
assumption holds true.  Check your peaklist for errors and
off diagonal peaks before attempting to use predictNOE.