Installation on most systems is rather straightforward - as the bulk of the
PDB2PQR code is written in Python, the PDB2PQR code itself is
architecture/compiler independent. PDB2PQR has been tested using Python
version 2.6 and it should work fine with 2.7 - problems will occur
with older versions. 3.0 and later is not supported.
The PropKa code, however, is written in Fortran - and thus to use it with
PDB2PQR a two step installation is necessary, making use of available C and
$ ./configure (see ./configure -help for more options)
--prefix Set install directory. Default is current directory.
--with-url Set URL for the website. Default is http://fully_qualified_domain
--disable-propbka Disable propka
--disable-pdb2pka Disable pdb2pka
--with-opal Enable PDB2PQR Opal web service. Default is http://kryptonite.nbcr.net/opal2/services/pdb2pqr_1.7
--with-apbs Enable the APBS web service. Must be pointing to a local APBS binary (requires APBS 1.1.0 or newer version)
--with-apbs-opal Enable APBS Opal web service. Default is http://kryptonite.nbcr.net/opal2/services/apbs_1.3
NUMPY Location of Numpy. Default is $PY_DIR/lib/python$PY_VERSION/site-packages/numpy/core/include/numpy
$ make install
This should compile the PropKa wrappers necessary to interface with PDB2PQR.
However, if you would like to enable pdb2pka, then you must have Numpy installed.
No additional steps are needed to install PDB2PQR without propka support -
just make sure that a version of Python is found in your system path.
The current ZSI version for Opal services is ZSI-2.1-a1.
Please see the main documentation at doc/userguide.html for a complete
look at installation, compiler/architecture support, and a general FAQ.