Rust Reference¶

The Rust API reference is built and hosted by docs.rs. This site links to it instead of copying signatures or rustdoc text.

Crate	Reference
Library (single crate)	`molcrafts-molrs`
C API (`libmolrs_capi` + `molrs.h`)	archives on GitHub Releases; see Path C
CXX bridge (Atomiverse)	`molcrafts-molrs-cxxapi`, built from source; not published to crates.io

Always compiled inside molcrafts-molrs: core, perceive, op and the optimize engine. Feature-gated modules: builder, io (with smiles inside it), ff, conformer, compute, voronoi, signal, md and stream. full bundles every one of those except stream. Record files (io::mrec) need zarr, and their path-based doors need filesystem. The crate's default features are rayon only, so name what you use:

molrs = { package = "molcrafts-molrs", version = "0.15", features = ["full", "filesystem"] }

The docs.rs build enables full, filesystem and stream, so every module appears there.

The Packmol-aligned packing workflow lives in the separate molpack repository.