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:
setup
add gchemol dependency to your Cargo.toml:
[dependencies]
gchemol = "0.0.40"
Related projects
- lumol
- ase
- pymatgen