youbingchenyoubing / pdb-tools

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pdb_seq.py does not deal gracefully with multiple MODEL pdb files when in --atomseq mode #3

Closed GoogleCodeExporter closed 8 years ago

GoogleCodeExporter commented 8 years ago
What steps will reproduce the problem?

Assume "my_nmr_struct.pdb" contains the coordinates for multiple MODELs
(eg, typical for NMR structures).

1. Run $ pdb_seq.py -a my_nmr_struct.pdb 

What is the expected output? What do you see instead?

I expect to see:
>my_nmr_structA_1
ASDFGHASDGSDFHG

... the FASTA format output for the first model. Typically all model
sequences are identical, so we don't care about every model sequence.

Currently, pdb_seq.py -a outputs the sequence of all models concatenated, like.
>my_nmr_structA_1
ASDFGHASDGSDFHGASDFGHASDGSDFHG
ASDFGHASDGSDFHGASDFGHASDGSDFHG
ASDFGHASDGSDFHGASDFGHASDGSDFHG
ASDFGHASDGSDFHGASDFGHASDGSDFHG
...etc, as if all models are one long chain.

Alternatively, "pdb_seq.py -a" could output FASTA sequences for all models.
eg:
$ pdb_seq.py -a my_nmr_struct.py
>my_nmr_structA_1
ASDFGHASDGSDFHG
>my_nmr_structA_2
ASDFGHASDGSDFHG
>my_nmr_structA_3
ASDFGHASDGSDFHG
.....
>my_nmr_structA_20
ASDFGHASDGSDFHG

eg ... one FASTA sequence per model in the file.

What version of the product are you using? On what operating system?

SVN revision 12

Please provide any additional information below.

Original issue reported on code.google.com by AndrewJa...@gmail.com on 2 Sep 2008 at 2:14

GoogleCodeExporter commented 8 years ago
Problem has been fixed in latest release (0.1.3). Thanks for letting me know 
about it.  

Original comment by harmsm@gmail.com on 23 Aug 2010 at 5:38

GoogleCodeExporter commented 8 years ago
Thanks !

Original comment by AndrewJa...@gmail.com on 23 Aug 2010 at 11:36