6 releases

0.1.4 Feb 12, 2023
0.1.3 Feb 6, 2023
0.1.1 Dec 8, 2022
0.0.42 Feb 19, 2022
0.0.40 Feb 25, 2020

#53 in Biology

Download history 52/week @ 2022-12-02 78/week @ 2022-12-09 25/week @ 2022-12-16 44/week @ 2022-12-23 18/week @ 2022-12-30 25/week @ 2023-01-06 14/week @ 2023-01-13 51/week @ 2023-01-20 38/week @ 2023-01-27 99/week @ 2023-02-03 95/week @ 2023-02-10 106/week @ 2023-02-17 28/week @ 2023-02-24 51/week @ 2023-03-03 13/week @ 2023-03-10 42/week @ 2023-03-17

148 downloads per month
Used in 12 crates (5 directly)

GPL-3.0 license

69KB
51 lines

gchemol

gchemol is a graph-based chemical object library implemented in Rust programming language. This project is still in early development.

Crates.io Built with Spacemacs

Features

  • Fast and safe powered by Rust.
  • Easy to deploy in server environment.
  • core graph data structure using petgraph
  • read molecules in various formats using nom parser combinators
  • linear algebra backed by nalgebra
  • render molecule in user defined formats by templating with handlebars and tera

How to use

install rust

follow the official guide:

setup

add gchemol dependency to your Cargo.toml:

[dependencies]
gchemol = "0.0.40"

Related projects

  • lumol
  • ase
  • pymatgen

References

Dependencies

~30MB
~613K SLoC