dkoes / D3R

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

Drug Design Data Resource CELPP Runner

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

For more information please visit our wiki page:

https://github.com/drugdata/d3r/wiki

Compatibility

• Works with Python 2.6, 2.7

Dependencies

• argparse
• lockfile
• psutil
• biopython
• xlsxwriter
• ftpretty
• NCBI Blast (needed by blastnfilter.py)
• rdkit (needed by blastnfilter.py and proteinligprep.py)
• schrodinger (needed by proteinligprep.py, glidedocking.py, chimera_proteinligprep.py & vinadocking.py)
• babel (needed by chimera_proteinligprep.py)
• Autodock Vina & MGL Tools (needed by vinadocking.py)
• OpenEye Python with License (needed by blastnfilter.py symmetry filter and by evaluate.py)

Installation

pip install d3r

Usage

Run

celpprunner.py --help

License

See LICENSE.txt

Bugs

Please report them here

Acknowledgements

• 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.