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KeyError: '1A' with a pdb file #95

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toontun opened this issue Nov 10, 2020 · 1 comment · Fixed by #96
Closed

KeyError: '1A' with a pdb file #95

toontun opened this issue Nov 10, 2020 · 1 comment · Fixed by #96

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@toontun
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toontun commented Nov 10, 2020

Hello,

I got a KeyError: '1A' with a specific pdb file (here: https://ufile.io/udjfm6ez). I don't understand the error. It comes from function "top_up_conformations" of molecular containers... But I don't find any error in my file.

What's wrong?

Thanks,
toontun
@speleo3
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speleo3 commented Nov 10, 2020

Change the model number from 0 to 1 on line 3 of your PDB file.

speleo3 added a commit that referenced this issue Nov 10, 2020
@speleo3
Fix handling of multi-model PDB without MODEL 1
497dfc9 
Fixes #95
@speleo3 speleo3 mentioned this issue Nov 10, 2020
Merged
speleo3 added a commit that referenced this issue Nov 11, 2020
@speleo3
Fix handling of multi-model PDB without MODEL 1
3632f6e 
Fixes #95
speleo3 added a commit that referenced this issue Nov 11, 2020
@speleo3
Fix handling of multi-model PDB without MODEL 1
9dfd87a 
Fixes #95
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Fix handling of multi-model PDB without MODEL 1 jensengroup/propka
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@speleo3 @toontun