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New entries in obsolete.dat will throw up errors. #4
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Upon investigation, the error is genuine but the cause is different. Obsolete PDB ids were not getting replaced by newer ones, but not just for new additions to obsolete.dat, but for older entries as well. That is, for all cases. FIXED: NOTE: Recommend people pull again as this will affect a lot of proteins. |
I used the latest version of the code, but I still got the same error:
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Hi yuzhiguo07, Sorry, that you are facing this issue. Can you please share some details about how you reproduced this? Namely, what was the specific protein for which the template generation failed? Also, what version of the |
I just attached the I'm still working on printing the pdbid on each iteration before the bug, or could u give me some tips of where should I print? (like, which python file and which function). Since the bug occurs in the middle of training, it may take some time to print it out. Thank you so much for your work and effort! |
I followed the deepmind MSA generation pipeline and it will take a super long time. So I just used a few data to try to train the openfold. |
The failed protein is 6u4z_A. @sachinkadyan7 |
Thanks for letting us know. It seems that because of some reason the obsolete protein id '6ek0' was not replaced by the newer protein id '6qzp' (as seen from obsolete.dat) Is '6u4z_A' the protein for which you were trying to run the MSAs and templates? |
yes |
Couple of questions to help figure out this issue:
The only possible way that the above issue can occur is if there is no |
Sorry for the late reply.
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hello, I meet the same error. |
@hellofinch I also analyzed the code that actually parses the file and uses it to replace obsolete entries. There does not seem to be any way that the issue is happening in that part of the code. If the release_dates and obsolete_pdbs files are present, the obsolete hits should be replaced by their newer versions. To verify, can you try running only the inference code through |
@sachinkadyan7 |
@hellofinch |
@sachinkadyan7 |
Added obsolete_pdbs_file_path flag in the training script.
created Multimer dataloader and datamodule classes
ISSUE: New entries added in obsolete.dat will fail because the corresponding replacements will not be found in the pre-downloaded pdb_mmcifs.
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