Bug 162012

Summary:	Please stabilize sci-chemistry/pdb2pqr on amd64 and x86.
Product:	Gentoo Linux	Reporter:	Jeffrey Gardner (RETIRED) <je_fro>
Component:	New packages	Assignee:	Jeffrey Gardner (RETIRED) <je_fro>
Status:	RESOLVED FIXED
Severity:	enhancement
Priority:	High
Version:	unspecified
Hardware:	All
OS:	Linux
Whiteboard:
Package list:		Runtime testing required:	---

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