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dmcskim avatar dmcskim commented on September 14, 2024

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fabricecarles avatar fabricecarles commented on September 14, 2024

Hi Daniel,
Thank a lot for this quick patch.
Now I have a mistake with an other fonction...
I have add in my bashrc the mapgaps1.0.1 bin executable after extraction of the tar.gz
export PATH=$PATH:/home/carles/Documents/sources/mapgaps1_0_1/bin
Then I run a test from mapgaps1_0_1/example/run_example shell script and everything seem to be ok.
Unfortunately when I try to run kinconform from my /home I get the following error.

kinconform struct1atp.pdb 
struct1atp.pdb
Traceback (most recent call last):
  File "/bin/kinconform", line 179, in <module>
    results = do_one(args)
  File "/bin/kinconform", line 150, in do_one
    mapping = align_and_map_fasta('pdbs.fasta', positions, basedir)
  File "/bin/kinconform", line 83, in align_and_map_fasta
    mapping = make_mapfile(fasta+'_aln.cma',positions)
  File "/bin/kinconform", line 25, in make_mapfile
    block = cma.read(aligned_seq)
  File "build/bdist.linux-x86_64/egg/biocma/sugar.py", line 12, in read
  File "build/bdist.linux-x86_64/egg/biocma/cma.py", line 16, in parse
  File "/usr/lib64/python2.7/contextlib.py", line 17, in __enter__
    return self.gen.next()
  File "build/bdist.linux-x86_64/egg/biocma/sugar.py", line 34, in maybe_open
IOError: [Errno 2] No such file or directory: 'pdbs.fasta_aln.cma'

Did I miss something on the configuration of my environnement ?
where is supposed to be the pdbs.fasta_aln.cma file ?

Fabrice

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dmcskim avatar dmcskim commented on September 14, 2024

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fabricecarles avatar fabricecarles commented on September 14, 2024

Thank again for your quick answer,
I runed again your test with makefile. I got the pdbs.fasta file but not pdbs.fasta_aln.cma
I think there is a problem with fasta format and carriage return since the ">Name of sequence" has to be separate from the sequence by '\n' as well as each new sequence. Moreover file should finish with "\n" again.

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zencore avatar zencore commented on September 14, 2024

Hi @fabricecarles

I've made some fixes in the kinconform script might also fix the errors you were facing. I've sent a pull request to @dmcskim, or you can check out my fork of kinconform.

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dmcskim avatar dmcskim commented on September 14, 2024

Thanks zencore! Updates were merged.

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pschmidtke avatar pschmidtke commented on September 14, 2024

Hi I also tried a recent install. Tried with latest MDanalysis and also run in this segment error stated in the beginning of the issue. I tried to go back to 0.16.2 but still the same error. Can you please specify which version you were using by the time of development or if there's a conda or docker version available?

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