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PPKE-Bioinf / consensx.itk.ppke.hu

CoNSEnsX - Complience of NMR-derived Structural Ensembles with Experimental Data

Home Page:http://consensx.itk.ppke.hu

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Auto-detect and use original author data in STR

puinenveturi opened this issue · comments

commented

In many cases, the atomic numbering used in the STR data differs from the numbering used in the PDB file. The server could detect and fallback to author numbering in these cases, with a visible note on the client side (rendered page).

  File "/home/daniel/Source/consensx.itk.ppke.hu/consensx/calc/rdc.py", line 272, in rdc
    my_average_rdc[record.resnum] = average_rdc[record.resnum]
KeyError: 3