Crate molrs_core 

molrs

A Rust library providing core molecular modeling functionality.

Module layout

• store — columnar data containers (Block, Frame, MolRec, keys)
• system — molecular representations (Atomistic, MolGraph, Topology, elements)
• chem — chemical perception (aromaticity, charges, rings, stereo, SMARTS)
• spatial — regions, neighbor lists, geometry
• math, units — numerical and unit-system foundations

Examples

Element lookup

use molrs_core::Element;

// Look up elements by atomic number
let hydrogen = Element::by_number(1).unwrap();
assert_eq!(hydrogen.symbol(), "H");

// Or by symbol (case-insensitive)
let h = Element::by_symbol("h").unwrap();
assert_eq!(h.name(), "Hydrogen");

Packing

Molecular packing (Packmol port) lives in the standalone molcrafts-molpack crate.

Re-exports

pub use chem::aromaticity::perceive_aromaticity;

pub use chem::gasteiger::GasteigerCharges;

pub use chem::gasteiger::compute_gasteiger_charges;

pub use chem::hydrogens::add_hydrogens;

pub use chem::hydrogens::implicit_h_count;

pub use chem::hydrogens::remove_hydrogens;

pub use chem::rings::RingInfo;

pub use chem::rings::find_rings;

pub use chem::smarts::SmartsPattern;

pub use chem::stereo::BondStereo;

pub use chem::stereo::TetrahedralStereo;

pub use chem::stereo::assign_bond_stereo_from_3d;

pub use chem::stereo::assign_stereo_from_3d;

pub use chem::stereo::chiral_volume;

pub use chem::stereo::find_chiral_centers;

pub use error::MolRsError;

pub use store::block::Block;

pub use store::frame::Frame;

pub use store::frame_access::FrameAccess;

pub use store::frame_view::FrameView;

pub use store::molrec::MolRec;

pub use store::molrec::ObservableData;

pub use store::molrec::ObservableKind;

pub use store::molrec::ObservableRecord;

pub use store::molrec::SchemaValue;

pub use store::molrec::Trajectory;

pub use system::atomistic::AngleId;

pub use system::atomistic::AtomId;

pub use system::atomistic::Atomistic;

pub use system::atomistic::Bond;

pub use system::atomistic::BondId;

pub use system::atomistic::DihedralId;

pub use system::atomistic::ImproperId;

pub use system::coarsegrain::CoarseGrain;

pub use system::element::Element;

pub use system::mapping::CGMapping;

pub use system::mapping::WeightScheme;

pub use system::molgraph::Atom;

pub use system::molgraph::Bead;

pub use system::molgraph::KindId;

pub use system::molgraph::MolGraph;

pub use system::molgraph::NodeId;

pub use system::molgraph::PropValue;

pub use system::molgraph::Relation;

pub use system::topology::Topology;

pub use system::topology::TopologyRingInfo;

pub use units::Dimension;

pub use units::Quantity;

pub use units::Unit;

pub use units::UnitDef;

pub use units::UnitRegistry;

pub use units::UnitsError;

Modules

chem

Chemical perception algorithms operating on molecular graphs: aromaticity, Gasteiger charges, hydrogen handling, ring detection, stereochemistry, rotatable bonds, and SMARTS matching.

data

Embedded data files shipped with molrs-core.

error

Unified error types for the molrs library.

math

Small linear algebra helpers with optional BLAS-backed implementation.

spatial

Spatial primitives: simulation regions (SimBox), neighbor-list algorithms, and geometric utilities.

store

Columnar data containers: Block column store, Frame hierarchical container, trajectory persistence (MolRec), and canonical column keys.

system

Molecular system representations: atomistic and coarse-grained entities, topology, the MolGraph molecular graph, element data, and CG mapping.

types

Common numeric and geometry type aliases used across the crate.

units

Pint-inspired unit system: dimensions, units, registry, parser, quantities.