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added 10 commits
January 12, 2026 15:02
…ult values to a dir if they don't exist
hlasimpk
commented
Jan 16, 2026
abcfold/output/openfold3.py
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| logger = logging.getLogger("logger") | ||
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| def fix_mmcif(infile, outfile): |
Author
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I'm going to preemptively comment to say I don't think this is the best solution, but it does work. If you can think of a different way to fix it though, let me know!
hllelli2
reviewed
Jan 23, 2026
abcfold/output/openfold3.py
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| with open(infile) as fin, open(outfile, "w") as fout: | ||
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| fout.write("data_structure\n") |
Collaborator
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Try writing as one big block i.e. """"
text
"""
hllelli2
reviewed
Jan 23, 2026
abcfold/output/openfold3.py
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| fout.write("_atom_site.id\n") | ||
| fout.write("_atom_site.occupancy\n") | ||
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| for line in fin: |
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Make a comment explaining what this does
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Make a class method fro cif file handler called from_openfold which handles this logic
Collaborator
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The check to see if singularity is found on the system sometimes returns true even if singularity is not none. |
added 2 commits
January 29, 2026 17:04
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Changes to include OpenFold3 into ABCFold
The main changes include:
I've added tests and updated the documentation.