pyemap

PyeMap: A python package for automatic identification of electron and hole transfer pathways in proteins.

Project description

PyeMap (pronounced Pie-Map) is a python package for automatic identification and visualization of electron and hole transfer pathways in proteins. PyeMap analysis happens in 3 steps. The first step is parsing a PDB or CIF file provided by the user or fetched from the RCSB database. The next step is constructing the graph theory model of the protein crystal structure. Finally, the shortest paths between a specified electron/hole source to the surface or to a specified electron/hole acceptor can be calculated.

All PyeMap wheels distributed on PyPI are 3-BSD licensed.

GitHub: https://github.com/gayverjr/pyemap

Documentation: https://pyemap.readthedocs.io/en/latest/

Project details

Release history Release notifications | RSS feed

2.0.2

Aug 11, 2022

2.0.1

Apr 2, 2022

2.0.0

Jan 31, 2022

1.0.4

Oct 5, 2021

1.0.3.3

Jul 30, 2021

1.0.3.2

Nov 25, 2020

1.0.3.1

Nov 13, 2020

This version

1.0.3

Oct 12, 2020

1.0.2

Sep 30, 2020

1.0.1

Feb 6, 2020

1.0.0

Oct 1, 2019

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