github.com/gchemol/gchemol ↗
Graph based CHEMical Object Library
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Contributors
1
Lines of Code
71
From
2020-02-05
To
2020-02-25
About gchemol/gchemol
gchemol is a Rust library for working with chemical structures and molecules using a graph-based data model. It provides fundamental building blocks for chemistry software, allowing developers to create, manipulate, and analyze molecular systems programmatically. The library is still in early development but aims to be a foundational tool for computational chemistry applications.
The project offers core functionality for handling atoms and molecules, including parsing and serializing common chemical file formats like XYZ and Gaussian input files. It supports reading trajectories with varying numbers of atoms across frames and can render molecules in custom formats using templating engines. The implementation leverages established Rust libraries for graph structures, linear algebra, and templating to provide robust mathematical operations.
A key design goal is deployment ease in high-performance computing environments through static compilation with no external dependencies, combined with Rust's memory safety guarantees. The library is positioned as a modern alternative to established projects like ASE and Lumol, targeting users who want fast, safe chemical computing in Rust.