1 unstable release
0.1.0 | May 20, 2024 |
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#125 in Biology
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17KB
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molcv
This repository contains a Python package and a Rust crate for calculating the circular variance of protein residues.
The following is an example output for the 2H1L sturcture, where red corresponds to a circular variance of 1 and dark blue to 0.
![](https://img.gs/czjpqfbdkz/800/https://raw.githubusercontent.com/slietar/molcv/68fab9c24289053bdbdd2464eeabf1aaee802c8a/example.png)
The Rust crate uses WebGPU to perform calculations on the GPU while providing support for all major platforms. The Python package contains bindings to the Rust crate.
Usage
Installation
$ cargo add molcv
# Or
$ pip install molcv
Usage
# CLI
$ molcv input.pdb --pdb-output-path output.pdb --cutoff 100
$ molcv input.pdb --npy-output-path output.npy --cutoff 50 --cutoff 100
Dependencies
~11–44MB
~674K SLoC