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Bug 162012 - Please stabilize sci-chemistry/pdb2pqr on amd64 and x86.
Summary: Please stabilize sci-chemistry/pdb2pqr on amd64 and x86.
Status: RESOLVED FIXED
Alias: None
Product: Gentoo Linux
Classification: Unclassified
Component: New packages (show other bugs)
Hardware: All Linux
: High enhancement (vote)
Assignee: Jeffrey Gardner (RETIRED)
URL:
Whiteboard:
Keywords:
Depends on:
Blocks:
 
Reported: 2007-01-14 09:58 UTC by Jeffrey Gardner (RETIRED)
Modified: 2007-02-06 13:49 UTC (History)
0 users

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Runtime testing required: ---

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Description Jeffrey Gardner (RETIRED) gentoo-dev 2007-01-14 09:58:02 UTC 
Summary says it all, pdb2pqr has been stable since its addition.
You can test it out by downloading a pdb file such as:
http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=pdb&compression=NO&structureId=1SG5

and point pdb2pqr at it like so:

$ pdb2pqr --ff=charmm 1SG5.pdb 1SG5.pqr

You'll see that the last 2 columns of the pdb file have changed to show charge and radius information.

Thanks!
je_fro
Comment 1 Jeffrey Gardner (RETIRED) gentoo-dev 2007-01-14 09:59:24 UTC 
Adding x86, amd64...
Comment 2 Christian Faulhammer (RETIRED) gentoo-dev 2007-01-17 10:25:11 UTC 
x86 stable
Comment 3 Simon Stelling (RETIRED) gentoo-dev 2007-02-06 13:49:02 UTC 
amd64 stable