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Drug Design Data Resource is a suite of software to enable
filtering of new entries from
wwpdb <http://www.wwpdb.org/>_ and scoring of CELPP
participant submissions. This package runs on D3R
servers to host the CELPP challenge. Participants in CELPP who
use the D3R-provided workflow template, CELPPade, will
need to install this package as it uses some shared
scripts.
For more information on this package or how to begin participating in CELPP, please visit our wiki page:
https://github.com/drugdata/d3r/wiki
argparse <https://pypi.python.org/pypi/argparse>_lockfile <https://pypi.python.org/pypi/lockfile>_psutil <https://pypi.python.org/pypi/psutil>_biopython <https://pypi.python.org/pypi/biopython>_xlsxwriter <https://pypi.python.org/pypi/xlsxwriter>_ftpretty <https://pypi.python.org/pypi/ftpretty>_NCBI Blast <https://blast.ncbi.nlm.nih.gov/Blast.cgi?PAGE_TYPE=BlastDocs&DOC_TYPE=Download>_ (needed by blastnfilter.py)rdkit <http://www.rdkit.org/>_ (needed by blastnfilter.py and proteinligprep.py)schrodinger <https://www.schrodinger.com/>_ (needed by proteinligprep.py, glidedocking.py, chimera_proteinligprep.py & vinadocking.py)babel <http://openbabel.org/wiki/Main_Page>_ (needed by chimera_proteinligprep.py)Autodock Vina <http://vina.scripps.edu/> & MGL Tools <http://mgltools.scripps.edu/downloads> (needed by vinadocking.py)OpenEye Python with License <https://docs.eyesopen.com/toolkits/python/index.html>_ (needed by blastnfilter.py symmetry filter and by evaluate.py).. code:: bash
pip install d3r
Run
.. code:: bash
celpprunner.py --help
See LICENSE.txt_
Please report them here <https://github.com/drugdata/D3R/issues>_
This work is funded in part by NIH grant 1U01GM111528 from the National Institute of General Medical Sciences
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.
.. _LICENSE.txt: https://github.com/drugdata/D3R/blob/master/LICENSE.txt
.. Cookiecutter: https://github.com/audreyr/cookiecutter
.. audreyr/cookiecutter-pypackage: https://github.com/audreyr/cookiecutter-pypackage