b928c18bab
* 'python setup.py install' will install
- a package 'propka' (which contains everything that 'Source' contained
in the original distribution)
- an executable script 'propka31' (which is identical to the original
'propka.py' script but it is automatically generated via the setuptools
mechanism; it uses propka.run.main().
* 'pip install' will also work
* the README.md file was changed to reflect the alterations
* metadata in the setup.py file was added
NOTE: The licence is still unclear!
82 lines
2.9 KiB
Markdown
82 lines
2.9 KiB
Markdown
# PROPKA 3.1
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PROPKA predicts the pKa values of ionizable groups in proteins
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(version 3.0) and protein-ligand complexes (version 3.1)
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based on the 3D structure.
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For proteins without ligands both version should produce the same result.
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The method is described in the following papers, which you should cite
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in publications:
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* Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan H. Jensen. "Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values." Journal of Chemical Theory and Computation 7, no. 7 (2011): 2284-2295.
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* Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen. "PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537.
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See [propka.ki.ku.dk](http://propka.ki.ku.dk/) for the PROPKA web server,
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using the [tutorial](http://propka.ki.ku.dk/~luca/wiki/index.php/PROPKA_3.1_Tutorial).
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## Modifications
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This release of PROPKA 3.1 was modified by Oliver Beckstein
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<oliver.beckstein@asu.edu> from the released version.
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* Included patches from
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https://github.com/schrodinger/propka-3.1/tree/python27-compat to
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make it compatible with Python 2.7
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* Packaged for installation with setuptools.
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## Installation
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Clone repository or unpack the tar ball and install with
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[setuptools](http://pythonhosted.org/setuptools/index.html) (note: if
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you don't have setuptools installed you will need an internet
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connection so that the installation procedure can sownload the
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required files):
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cd propka-3.1
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python setup.py install --user
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This will install the `propka31` script in your executable directory,
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as configured for setuptools, for instance `~/.local/bin`. You can
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change the bin directory with the `--install-scripts` option. For
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example, in order to install in my `bin` directory in my home
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directory:
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python setup.py install --user --install-scripts ~/bin
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## Requirements
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* Python 2.7 or higher or Python 3.1 or higher
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## Getting started
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1. Clone the code from GitHub
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2. `python setup.py install --user`
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2. Run `propka31` with a .pdb file (see Examples)
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## Examples
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Calculate using pdb file
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propka31 1hpx.pdb
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## Testing (for developers)
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Please run `Tests/runtest.py/` after changes before pushing commits.
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## References / Citations
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Please cite these references in publications:
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* Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan H. Jensen. "Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values." Journal of Chemical Theory and Computation 7, no. 7 (2011): 2284-2295.
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* Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen. "PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537.
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