gchemol

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

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:

• Installation · The Rust Programming Language

setup

add gchemol dependency to your Cargo.toml:

[dependencies]
gchemol = "0.0.40"

Related projects

• lumol
• ase
• pymatgen

References

• Lessons from sixteen years of molecular simulation in Python | Konrad Hinsen's Blog