use-bond

Small chemical bond primitives for RustUse chemistry crates.

use-bond represents bond identity, kind labels, orders, atom endpoint references, participants, polarity labels, strength labels, optional displayable lengths, optional angle/reference labels, and lightweight descriptors. It stays structural and intentionally avoids molecular simulation, quantum chemistry, force fields, reactions, molecule parsing, and external chemistry formats.

What this crate provides

Item	Purpose
`Bond`	Chemical bond identity and optional metadata
`BondKind`	Bond kind labels
`BondOrder`	Bond order labels
`FractionalBondOrder`	Rational fractional bond order
`BondEndpoint`	Validated atom endpoint reference
`BondParticipant`	Validated bond participant reference
`BondLength`	Positive displayable bond length
`BondPolarity`	Bond polarity labels
`BondStrength`	Bond strength labels
`BondDescriptor`	Lightweight descriptor or reference label
`BondValidationError`	Structured validation errors

Installation

[dependencies]
use-bond = "0.1.0"

Quick Examples

Create a simple covalent bond

use use_bond::{Bond, BondKind, BondOrder};

let bond = Bond::new(BondKind::Covalent).with_order(BondOrder::Single);

assert_eq!(bond.kind(), BondKind::Covalent);
assert_eq!(bond.order(), Some(BondOrder::Single));

Create a bond between endpoint references

use use_bond::{Bond, BondEndpoint, BondKind, BondOrder};

# fn main() -> Result<(), Box<dyn std::error::Error>> {
let bond = Bond::between(
    BondEndpoint::new("O")?,
    BondEndpoint::new("H")?,
    BondKind::Covalent,
)
.with_order(BondOrder::Single);

assert_eq!(bond.endpoints().len(), 2);
assert_eq!(bond.to_string(), "O-H covalent bond (single)");
# Ok(())
# }

Attach lightweight descriptors

use use_bond::{Bond, BondKind, BondLength, BondPolarity, BondStrength};

# fn main() -> Result<(), Box<dyn std::error::Error>> {
let bond = Bond::new(BondKind::Hydrogen)
    .with_polarity(BondPolarity::Polar)
    .with_strength(BondStrength::Weak)
    .with_length(BondLength::new(190.0, "pm")?)
    .try_with_angle_label("donor-H-acceptor")?;

assert_eq!(bond.kind(), BondKind::Hydrogen);
assert_eq!(bond.length().map(ToString::to_string), Some(String::from("190 pm")));
# Ok(())
# }

Scope

Represents chemical bond identity, kind, order, endpoint references, participants, polarity, strength, optional displayable length, optional angle/reference labels, and descriptors.
Keeps endpoints as structural labels. It does not validate periodic-table membership or parse molecule formats.
Keeps bond length as a positive finite value with a caller-provided unit string. It does not convert units or perform dimensional analysis.
Uses rational fractional bond orders instead of floating-point enum payloads.
No molecular geometry.
No force-field calculations.
No orbital theory or quantum chemistry.
No electronegativity calculations.
No reactions or stoichiometry.
No molecule parsing.
No SMILES, InChI, MOL, SDF, PDB, or other external chemical file formats.
No runtime network access or external chemistry database.

Relationship to `use-chemistry`

use-bond is a focused child crate for chemical bond primitives. The use-chemistry umbrella crate reexports it alongside element, formula, compound, molecule, isotope, periodic-table, atomic-number, atomic-mass, and electron-shell helpers.

use-bond 0.1.0