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Auto-detect and use original author data in STR #32

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puinenveturi opened this issue Mar 19, 2019 · 0 comments
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Auto-detect and use original author data in STR #32

puinenveturi opened this issue Mar 19, 2019 · 0 comments
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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
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