Rust Quickstart¶

The Rust facade crate is intentionally small. It re-exports the core model and exposes optional subsystems behind Cargo features, so applications can choose a minimal dependency set or enable full while exploring.

1. Create a Project¶

[dependencies]
molrs = { package = "molcrafts-molrs", version = "0.0.15", features = ["full"] }

The full feature enables I/O, SMILES, compute, force-field, and embedding subsystems. Once you know which layers your application uses, replace full with a narrower feature list.

2. Parse Topology and Generate Coordinates¶

use molrs::conformer::{Conformer, ConformerOptions};
use molrs::smiles::{parse_smiles, to_atomistic};

fn main() -> Result<(), Box<dyn std::error::Error>> {
    let ir = parse_smiles("c1ccccc1")?;
    let mol = to_atomistic(&ir)?;

    let (mol3d, report) = Conformer::new(ConformerOptions::default()).generate(&mol)?;
    let frame = mol3d.to_frame();

    println!("atoms: {}", frame.get("atoms").map_or(0, |block| block.nrows()));
    println!("final energy: {:?}", report.final_energy);
    Ok(())
}

The two-step parse is intentional. parse_smiles validates the text and produces an intermediate representation. to_atomistic turns that intermediate form into the molecular graph consumed by embedding and force-field code.

3. Understand the Facade Layout¶

The facade mirrors the workspace layout:

Module	Feature	Purpose
`molrs::*`	always	Core `Frame`, `Block`, topology, boxes, and regions
`molrs::io`	`io`	File readers and writers
`molrs::smiles`	`smiles`	SMILES parser and graph conversion
`molrs::embed`	`embed`	3D coordinate generation
`molrs::compute`	`compute`	RDF, MSD, clusters, descriptors
`molrs::ff`	`ff`	Force-field typing and potentials

The lower-level crates are still documented individually on docs.rs. Use the facade for application code; open the crate-specific references when you need module internals or lower-level extension points.

4. Common Compile Errors¶

If molrs::smiles or molrs::embed cannot be found, the Cargo feature is not enabled. If code compiles but embedding fails at runtime, inspect the topology: embedding expects chemically meaningful atoms and bonds, not just a coordinate table.