Hello Everyone -
I am very pleased to announce the public release of PDB2PQR Version
1.1.0. This release includes a number of improvements, most notably:
* Structural data files have been moved to XML format. This should make
it easier for users and developers to contribute to the project.
* Added an extensions directory for small scripts. Scripts in this
directory will be automatically loaded into PDB2PQR has command line
options for post-processing, and can be easily customized.
* Added a --clean command line option which does no additions,
optimizations, or forcefield assignment, but simply aligns the PDB
columns on output. Useful for using post-processing scripts like
those in the extensions directory without modifying the original input
* A --ffout flag has been added to allow users to output a PQR file in
the naming scheme of the desired forcefield.
* Increased the number of options available to users via the PDB2PQR
Please see the ChangeLog for the full list of changes. As you can see
there is far greater flexibility in this version of PDB2PQR, and as
such users are encouraged to update to this new version.
To download the new release please visit
Thanks for your interest in PDB2PQR!
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