Maybe some bugs about pdb files

#4
by echo-myself - opened

Great work! I want to redesign some de novo protein sequence from the backbone structures, but I find when I run the code in this page it will appear ERROR. Here is my backbone PDB files and the issue.

截屏2022-08-02 上午10.45.45.png

截屏2022-08-02 上午10.46.46.png

Thanks for reporting this. I would need the actual pdb file to debug. Feel free to send it privately to me, if you do not want to share it publicly. My email is bugreport@simonduerr.eu

I have sent your a email with my pdb files, can you see them?

I checked your files. This app relies on moleculekit and vmd for processing the files. VMD only recognizes proteins as protein if CA, N, O and C are present. If you add the oxygen to your files they should process okay. Alternatively you can use the commandline tool which does not use moleculekit to process the structures.

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