atomflow 0.2.0

Atomflow

Installation

pip install atomflow

Overview

Atomflow is a library for manipulating protein sequence and structure information. The specific goal of this project is to make assembling pipelines feel intuitive, centering on operator chains that run from source to output. For example, removing water from a structure file then splitting its chains into separate files can be achieved with:

import atomflow as af

af.read("5DZU.pdb")\
    .filter("resname", none_of=["HOH"])\
    .sort("chain")\
    .group_by("chain")\
    .write("5dzu_out.pdb")

Atom data read from .pdb files can also be written to .fasta format.

import atomflow as af

af.read("7B9H.pdb").collect().write("7b9h.fasta")

The project is currently in an early stage of development, with an aim to expand the interface with new capabilities and file formats in the near future.