Science::Computational Chemistry::Cheminformatics

Core types (Atom, Bond, Molecule) for chematic — pure-Rust RDKit alternative, WASM-compatible

OpenSMILES parser, writer and canonical SMILES for chematic — pure Rust, WASM-compatible

SSSR ring perception and Hückel aromaticity for chematic — pure-Rust RDKit alternative

DNA and RNA sequence types and functions

SMARTS parser, VF2 subgraph isomorphism and MCS for chematic — pure-Rust RDKit alternative

2D molecular structure depiction as SVG: ring templates, wedge/dash stereo bonds, CPK coloring, grid layout — pure-Rust, no C/C++ dependencies

DREIDING force field atom typing and parameters for chematic — pure-Rust cheminformatics

A pure-Rust cheminformatics toolkit: SMILES/SMARTS, SDF/MOL V3000, ECFP/MACCS fingerprints, LogP/TPSA/QED, CIP stereo, MCS, 2D SVG depiction — no C/C++ dependencies, runs in the browser via WebAssembly.

Molecular descriptors: MW, LogP, TPSA, QED, Gasteiger charges, CIP stereo, Murcko scaffold, tautomers, BRICS fragmentation — pure-Rust

Reaction SMILES/SMIRKS parser and writer for chematic — pure-Rust RDKit alternative

Local IUPAC name generation for chematic — pure-Rust, no network required

DNA, RNA, and amino acid sequence types and functions

ECFP4/6, MACCS 166-bit and topological path fingerprints with Tanimoto/Dice similarity for chematic

3D coordinate generation, DREIDING force field, velocity Verlet MD, PDB/XYZ I/O, conformer RMSD — pure Rust, WASM-compatible

MOL/SDF V2000 and V3000 parser and writer for chematic — pure-Rust RDKit alternative

Save and load common biology file formats

Smooth Particle Mesh Ewald (SPME) electrostatics: real-space erfc Coulomb, reciprocal-space FFT, periodic boundary conditions — pure Rust

Ultra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3

Ewald SPME force calculations

A pure Rust library for DREIDING atom typing and molecular topology perception.

WebAssembly bindings for chematic — use chematic from JavaScript/TypeScript

Molecular dynamics

A pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology perception, and charge calculation for both biological and chemical systems.