6 releases
0.1.4 | Feb 12, 2023 |
---|---|
0.1.3 | Feb 6, 2023 |
0.1.1 |
|
0.0.42 | Feb 19, 2022 |
0.0.40 | Feb 25, 2020 |
#53 in Biology
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Used in 12 crates
(5 directly)
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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
References
Dependencies
~30MB
~613K SLoC