/SFcalculator_torch

Differentiable pipeline connecting protein atomic models and crystallography structure factors

Primary LanguagePythonMIT LicenseMIT

SFcalculator_torch

Build codecov PyPI

A pytorch implementation of SFcalculator. See the main page for more information.

To install this package:

  1. Create a python environment with package manager you like (mambaforge recommended).

  2. Install Pytorch

  3. Install SFcalculator-torch

    pip install SFcalculator-torch

Citation

We are in the process of writing a paper about this work, if you are interested in using the tool, please contact the authors for a discussion at the first place

Minhuan Li, minhuanli@g.harvard.edu

Doeke Hekstra, doeke_hekstra@harvard.edu