Update of /cvsroot/fink/dists/10.4-transitional/unstable/main/finkinfo/sci
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv12644
Added Files:
pdb2pqr.info
Log Message:
ancilliary dependency for apbs
--- NEW FILE: pdb2pqr.info ---
Package: pdb2pqr
Version: 1.0.2
Revision: 1
Source: mirror:sourceforge:%n/%n-%v.tar.gz
Source-MD5: 4294713d22ae34079fcd4f652f2c793a
SourceDirectory: %n-%v
Depends: python
BuildDepends: g77, python
Description: Converts pdb files to pqr
CompileScript: <<
#!/bin/zsh -ef
./configure %c
perl -pi -e 's|python2.2|python|g' **/* 2>/dev/null
perl -pi -e 's|python2 |python |g' **/* 2>/dev/null
make
rm -f **/*.o
<<
InstallScript: <<
#!/bin/zsh -ef
mkdir -p %i/share/pdb2pqr
cp -R * %i/share/pdb2pqr
mkdir -p %i/bin
ln -s %p/share/pdb2pqr/pdb2pqr.py %i/bin/pdb2pqr
ln -s %p/share/pdb2pqr/propka/propka %i/bin/propka
<<
Homepage: http://pdb2pqr.sourceforge.net/
DescDetail: <<
PDB2PQR is a Python software package that automates many of the common tasks
of preparing structures for continuum electrostatics calculations, providing
a platform-independent utility for converting protein files in PDB format to
PQR format. These tasks include: Adding a limited number of missing heavy
atoms to biomolecular structures Determining side-chain pKas Placing missing
hydrogens Optimizing the protein for favorable hydrogen bonding Assigning
charge and radius parameters from a variety of force fields PDB2PQR was
ported to Python by Todd Dolinsky while working with Nathan Baker at
Washington University in St. Louis. The PDB2PQR code is based on C++ design
and algorithms by Jens Erik Nielsen. PDB2PQR was originally designed to
facilitate structure preparation for APBS. PDB2PQR uses PropKa to determine
protein pKa values. PropKa is developed by the Jensen Research Group at the
University of Iowa. More information about PropKa can be found at
http://propka.chem.uiowa.edu.
<<
License: GPL
Maintainer: W. G. Scott <[EMAIL PROTECTED]>
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