bfastor 0.2.0

Description:

bfastor 0.2.0

B-FASTor


Rapid refinement of atomic B-factors for cryo-EM derived models using the Jax library.
Installation
To install the CPU only version of B-FASTor run:
pip install bfastor

To install B-FASTor configured to run on NVIDIA GPUs, run:
pip install bfastor[cuda12]

If you have access to Google's TPU accelerators, it is possible to install a TPU compatible
version of B-FASTor with the commands:
pip install -U "jax[tpu]" -f https://storage.googleapis.com/jax-releases/libtpu_releases.html
pip install bfastor

Usage
B-FASTor can be used a CLI application, via the bfastor-refine command. This
can be run on any map/model combination using the following command:
bfastor-refine --model path/to/file.pdb --map path/to/map.mrc

The output files, including plotting B-factors, and model with refined B-factors will be saved in a folder
with the name of the input model file, e.g. for the model 7kx7.pdb the output will be saved in 7kx7/.
Support
If you have any issues please raise them in the issues page.
Authors and acknowledgment
B-FASTor is developed and maintained by Joseph Beton, working within Professor Maya Topf's research group
at the CSSB/Leibniz Institute for virology in Hamburg, Germany.
License
B-fastor is licensed under the MIT-license. The full license is here

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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