amorehead / atom3

Atomic Data Processing (Python 3 Version)

atom3-py3

Processing of 3D atomic data (Python 3 version).

Installation

$ pip3 install atom3-py3

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