drorlab / atom3

Atomic Data Processing

atom3

Processing of 3D atomic data.

Installation

$ pip install atom3

Usage

Process a PDB file to a pickled pandas dataframe.

$ atom3 parse sample/11as.pdb1.gz sample/parsed

Derive subunits of a parsed dataframe.

$ atom3 complex sample/parsed sample/complexes.dill

Split subunits into interacting pairs.

$ atom3 pairs sample/complexes.dill sample/pairs

For help on commands.

$ atom3 -h
$ atom3 parse -h