Metadata-Version: 2.4
Name: sfcalculator_torch
Version: 0.3.3
Summary: A differentiable pipeline connecting molecule models and scattering data
Author-email: Minhuan Li <minhuanli@g.harvard.edu>
License: MIT
Project-URL: Homepage, https://github.com/Hekstra-Lab/SFcalculator_torch
Project-URL: Documentation, https://hekstra-lab.github.io/SFcalculator_torch/
Project-URL: Repository, https://github.com/Hekstra-Lab/SFcalculator_torch
Project-URL: Bug Tracker, https://github.com/Hekstra-Lab/SFcalculator_torch/issues
Keywords: pytorch,structure-factors,differentiable,crystallography,cryoEM
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Requires-Dist: gemmi<=0.6.7,>=0.5.6
Requires-Dist: reciprocalspaceship<=1.0.3,>=0.9.18
Requires-Dist: numpy>=1.22
Requires-Dist: tqdm
Requires-Dist: loguru
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-cov; extra == "test"
Provides-Extra: dev
Requires-Dist: pytest; extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: build; extra == "dev"
Requires-Dist: twine; extra == "dev"

# SFcalculator_torch
![licence](https://img.shields.io/github/license/Hekstra-Lab/SFcalculator_torch)
![Build](https://github.com/Hekstra-Lab/SFcalculator_torch/workflows/Build/badge.svg)
[![codecov](https://codecov.io/github/Hekstra-Lab/SFcalculator_torch/branch/master/graph/badge.svg?token=02GUPGPUC1)](https://codecov.io/github/Hekstra-Lab/SFcalculator_torch)
[![PyPI](https://img.shields.io/pypi/v/SFcalculator-torch?color=blue)](https://pypi.org/project/SFcalculator-torch/)
[![Tutorial](https://img.shields.io/badge/Page-Tutorial-violet)](https://rs-station.github.io/SFcalculator_torch/)
[![BioRXiv](https://img.shields.io/badge/BioRXiv-10.1101%2F2025.01.12.632630v2-b31b1b?)](https://www.biorxiv.org/content/10.1101/2025.01.12.632630v2)


A pytorch implementation of `SFcalculator`. See the [main page](https://github.com/Hekstra-Lab/SFcalculator) for more information.

To install this package:

1. Create a python environment with package manager you like ([mambaforge](https://github.com/mamba-org/mamba) recommended).

2. Install [Pytorch](https://pytorch.org/get-started/locally/)

3. Install `SFcalculator-torch`
    ```bash
    pip install SFcalculator-torch
    ```
 
For a walkthrough tutorial, check this page: https://rs-station.github.io/SFcalculator_torch/

### Citing

```
@article{li2025sfcalculator,
  title={SFCalculator: connecting deep generative models and crystallography},
  author={Li, Minhuan and Dalton, Kevin M and Hekstra, Doeke Romke},
  journal={bioRxiv},
  pages={2025--01},
  year={2025},
  publisher={Cold Spring Harbor Laboratory}
}
```

