Mercurial > repos > p.lucas > pdbselaltloc
changeset 0:ed93b303798c draft
Uploaded
author | p.lucas |
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date | Thu, 06 May 2021 13:06:42 +0000 |
parents | |
children | ff6c61533f68 |
files | pdbselaltloc_wrapper.xml |
diffstat | 1 files changed, 40 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/pdbselaltloc_wrapper.xml Thu May 06 13:06:42 2021 +0000 @@ -0,0 +1,40 @@ +<tool id="PDBSELALTLOC" name="SELALTLOC" version="0"> + <description>Using pdb_selaltloc tool.</description> + <command detect_errors="exit_code"><![CDATA[ + source /home/galaxy/data/_conda/bin/activate pdbtools; + pdb_selaltloc '${input}' > '${output}'; + source /home/galaxy/data/_conda/bin/deactivate + ]]></command> + <inputs> + <param name="input" format="pdb" type="data" label="Select your PDB file."/> + <param name="opt" format="text" label="Specific altloc label to select."/> + </inputs> + <outputs> + <data name="output" format="pdb" /> + </outputs> + <help> +Selects altloc labels for the entire PDB file. + +By default, selects the label with the highest occupancy value for each atom, +but the user can define a specific altloc label to select. + +Selecting by highest occupancy removes all altloc labels for all atoms. If the +user provides an option (e.g. -A), only atoms with conformers with an altloc A +are processed by the script. If you select -A and an atom has conformers with +altlocs B and C, both B and C will be kept in the output. + +Usage: + python pdb_selaltloc.py [-<option>] <pdb file> + +Example: + python pdb_selaltloc.py 1CTF.pdb # picks locations with highest occupancy + python pdb_selaltloc.py -A 1CTF.pdb # picks alternate locations labelled 'A' + +This program is part of the 'pdb-tools' suite of utilities and should not be +distributed isolatedly. The 'pdb-tools' were created to quickly manipulate PDB +files using the terminal, and can be used sequentially, with one tool streaming +data to another. They are based on old FORTRAN77 code that was taking too much +effort to maintain and compile. RIP. + </help> +</tool> +