Given a PDB file and a list of atoms or residues, sets up an input file
for and runs dpocket
to determine pocket descriptors for those
atoms/residues.
- Python 2.7+ or Python 3.x
pip install -r requirements.txt
dpocket
from http://fpocket.sourceforge.net/ (version 2.0 dev)- Change
DPOCKET_EXEC
inconfig.py
to point todpocket
on your system
- Change
$ python extractor.py -h
usage: extractor.py [-h] pdb entities [entities ...]
positional arguments:
pdb PDB file to extract descriptors from
entities One or more atoms or residues in the format of
{model}/{chain}/{resnum}/{inscode}/[{atomname}]
optional arguments:
-h, --help show this help message and exit