On Fri, 13 Oct 2023 13:01:05 +0200
Enrico Morelli wrote:
> Yes, but in some case someone can use my program with pdb already
> processed. In this case I use these pdb directly without
> postprocessing and if the pdb contains different chains my program
> doesn't work well.
>
> Il 13 ottobre 202
Yes, but in some case someone can use my program with pdb already processed.
In this case I use these pdb directly without postprocessing and if the pdb
contains different chains my program doesn't work well.
Il 13 ottobre 2023 11:51:30 CEST, #AMR ALI MOKHTAR ALHOSSARY#
ha scritto:
>In such a
In such a case, as you will not keep the original PDB file order, I recommend
that you rename/ renumber your chains to get the order you want when you read
it first time before you write it.
Next time when you read it, it will keep the order you gave it.
Does that sound logic?
___
I read a pdb or download it using BioJava. After that I extract a metal and
some ligands from the pdb and I create a new pdb file with the metal as first
line followed by its ligands (has you saw in the last mail) . For my
calculation I read the pdb I created and I'm aspecting that the first li
I'm not fully understanding the issue. Can you explain how your calculation
is affected by the order? What are you trying to calculate? Please note
that you can decide the order you need in your implementation.
One thing that you can do is use polymeric chains only
(structure.getPolymerChains()),
