Crate molrs 

molrs

Unified molecular simulation toolkit. A single crate whose sub-systems are feature-gated modules: core (always on) plus io, compute, smiles, ff, conformer, and signal.

molcrafts-molrs = { version = "0.1", features = ["io", "smiles"] }

Then:

use molrs::Frame;              // core (always available)
use molrs::io::read_xyz;       // feature = "io"
use molrs::smiles::parse;      // feature = "smiles"

Features

• io — file I/O (PDB, XYZ, LAMMPS, CHGCAR, Cube, Zarr)
• compute — trajectory analysis (RDF, MSD, clustering, tensors)
• smiles — SMILES/SMARTS parser (lives in io)
• ff — force fields (MMFF94, PME, typifier)
• conformer — 3D conformer generation
• signal — signal processing (FFT-based ACF, windowing, frequency grids)
• full — everything above

Core flags: rayon (default), zarr, filesystem, blas.

Molecular packing

The Packmol port lives in the standalone molcrafts-molpack crate (https://github.com/MolCrafts/molpack); add it as a separate dependency when needed.

Re-exports

pub use crate::perceive::aromaticity::perceive_aromaticity;

pub use crate::perceive::hydrogens::add_hydrogens;

pub use crate::perceive::hydrogens::implicit_h_count;

pub use crate::perceive::hydrogens::remove_hydrogens;

pub use crate::perceive::rings::RingInfo;

pub use crate::perceive::rings::find_rings;

pub use crate::perceive::rings::max_ring_system_size;

pub use crate::perceive::smarts::MatchOptions;

pub use crate::perceive::smarts::Reaction;

pub use crate::perceive::smarts::RingPrimitive;

pub use crate::perceive::smarts::SmartsMatch;

pub use crate::perceive::smarts::SmartsPattern;

pub use crate::perceive::stereo::BondStereo;

pub use crate::perceive::stereo::TetrahedralStereo;

pub use crate::perceive::stereo::assign_bond_stereo_from_3d;

pub use crate::perceive::stereo::assign_stereo_from_3d;

pub use crate::perceive::stereo::chiral_volume;

pub use crate::perceive::stereo::find_chiral_centers;

pub use crate::ff::charge::compute_gasteiger_charges;

pub use crate::io::smiles;

pub use crate::core::*;

Modules

compute

Analysis compute modules for molrs molecular simulation.

conformer

3D conformer generation for molecular graphs.

core

molrs

ff

io

File I/O for molecular data, organized by content kind:

optimize

Force-field-agnostic geometry optimization (energy minimization).

perceive

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

signal

Signal-processing primitives for molrs analysis crates.

Enums

Element

Chemical element with complete periodic table (elements 1-118)