1 unstable release
0.1.0 | Sep 23, 2024 |
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#129 in Simulation
191 downloads per month
76KB
1.5K
SLoC
EnzymeML-Rust
This is the official EnzymeML Rust library.
[!WARNING] The library is currently under development and is not yet ready for production use.
Installation
cargo install enzymeml
Examples
Create an EnzymeML document
use enzymeml::prelude::*;
let mut enzmldoc = EnzymeMLDocumentBuilder::default();
// Create small molecules
let substrate = SmallMoleculeBuilder::default()
.id("s1")
.name("Substrate")
.build()?;
let product = SmallMoleculeBuilder::default()
.id("s2")
.name("Product")
.build()?;
enzmldoc.to_small_molecules(substrate);
enzmldoc.to_small_molecules(product);
// Create a reaction
let reaction = build_reaction!(
"r1",
"Reaction",
true,
"s1" => -1.0,
"s2" => 1.0
);
enzmldoc.to_reactions(reaction);
// Create an equation
let equation = EquationBuilder::default()
.species_id("s1")
.equation("v_max * s1 / (k_m + s1)")
.build()?;
enzmldoc.to_equations(equation);
// Serialize the document
let enzmldoc = enzmldoc.build()?;
let serialized = serde_json::to_string_pretty(&enzmldoc)?;
println!("{}", serialized);
Deserialize an EnzymeML document
use enzymeml::prelude::*;
use std::path::Path;
let path = Path::new("model.md");
let enzmldoc: EnzymeMLDocument = serde_json::from_reader(std::fs::File::open(path)?)?;
println!("{:#?}", enzmldoc);
Dependencies
~56–95MB
~1.5M SLoC