atom3

3D Atomic Data Processing

Project description

Processing of 3D atomic data.

$ pip install atom3

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

This version

0.1.4

May 20, 2019

0.1.3

May 20, 2019

0.1.2

May 6, 2019

0.1.1

Nov 28, 2018

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