Before you begin! PDB2PQR funding is dependent on your help for continued development and support. Please register before using the software so we can accurately report the number of users to our funding agencies.
Most functionality is available through our online web servers.
The PDB2PQR web server offers a simple way to use both APBS and PDB2PQR without the need to download and install additional programs.
After registering, please visit http://server.poissonboltzmann.org/ to access the web server.
Python Package Installer (PIP)¶
Most users who want to use the software offline should install it via pip with the following command
pip install pdb2pqr
from within your favorite virtual environment.
The PIP package provides the
pdb2pqr Python module as well as the pdb2pqr30 program which can be used from the command line.
Installation from source code¶
You can also download the source code from GitHub (we recommend using a tagged release) and building the code yourself with:
pip install .
from the top-level of the source code directory. Note that developers may want to install the code in “editable” mode with
pip install -e .
The software can be tested for correct functioning via Coverage.py with
from the top level of the source directory.