17 Jul 2012 03:49
[Biopython] The PDBParser Permissive setting
Mark Livingstone <livingstonemark <at> gmail.com>
2012-07-17 01:49:37 GMT
2012-07-17 01:49:37 GMT
Hi Guys, In my code I am experimenting with different ways of doing RMSD calculations. I have code which in addition to normal CA based RMSD can do (CA & CB) RMSD and also sidechain RMSD. On a perfect PDB file this works well. Unfortunately, the curation I have is fairly average / poor in quality(Continue reading)and I only find out when one of the liberal number of Try/Except blocks falls over. I need a better way to find out sooner if a PDB file is missing data. I am wondering therefore is for PDBParser I set Permissive=0, and after setting the relevant models and chains etc, I did wt_atoms = Bio.PDB.Selection.unfold_entities(wtc, 'A') If this successfully works without throwing an Exception, can I assume that this unfolded chain is perfect, or are there ways that I could still be tripped up? Alternatively, can anyone suggest code that I can employ in my curation process that will give me a decent sanity check of PDB quality, so I can get on writing experimental code - and not Try/Except blocks
Thanks in advance, MarkL _______________________________________________ Biopython mailing list - Biopython <at> lists.open-bio.org
and I only find out when one of the liberal
number of Try/Except blocks falls over.
I need a better way to find out sooner if a PDB file is missing data.
I am wondering therefore is for PDBParser I set Permissive=0, and
after setting the relevant models and chains etc, I did
wt_atoms = Bio.PDB.Selection.unfold_entities(wtc, 'A')
If this successfully works without throwing an Exception, can I assume
that this unfolded chain is perfect, or are there ways that I could
still be tripped up?
Alternatively, can anyone suggest code that I can employ in my
curation process that will give me a decent sanity check of PDB
quality, so I can get on writing experimental code - and not
Try/Except blocks
Maybe the
simplest way to think of the sort of PDBs is you can run your software
and you don't need any try / except blocks for Biopython to work well
:-D
Cheers,
MarkL
On 17 July 2012 16:42, João Rodrigues <anaryin <at> gmail.com> wrote:
> Hey Mark,
>
> What kind of validation do you want?
>
> Cheers,
>
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