Getting Started

molprint ships as both a CLI tool and a Rust library. Choose the approach that fits your workflow.

Install the CLI

cargo install --git https://github.com/mariusrueve/molprint molprint-cli

This installs the molprint binary to ~/.cargo/bin/. Make sure that directory is on your PATH.

Use as a library

Add the relevant crates to your Cargo.toml:

[dependencies]
molprint-core = { git = "https://github.com/mariusrueve/molprint" }
molprint-fp   = { git = "https://github.com/mariusrueve/molprint" }
molprint-search = { git = "https://github.com/mariusrueve/molprint" }

You only need the crates relevant to your use case. If you just want to parse SMILES, molprint-core is sufficient. For fingerprints, add molprint-fp. For similarity search, add molprint-search.

Build from source

git clone https://github.com/mariusrueve/molprint
cd molprint
cargo build --release

The --release flag is important for performance — debug builds can be 10–20× slower for fingerprint batch operations.

Run tests

cargo test --workspace

Run benchmarks

cargo bench

Benchmarks use Criterion and output HTML reports to target/criterion/.