File: INSTALL

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pdb2pqr 1.8-1
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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 
Fortran compilers:

    $ ./configure (see ./configure -help for more options)
      Configure parameters
        --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
    $ 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.
http://numpy.scipy.org/

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.