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Science::Computational Chemistry::Cheminformatics 24 crates

Data as of 2026-07-25 (crates.io database dump, timestamp 2026-07-25T02:00:36Z). Source: crates.io · db-dump.tar.gz · methodology & corrections.

na_seqDNA, RNA, and amino acid sequence types and functions20,436MITScience::Bioinformatics::GenomicsScience::Bioinformatics::Proteomics bio_filesSave and load common biology file formats13,588MITScience::Bioinformatics::GenomicsScience::Bioinformatics::Proteomics bio_apisDNA and RNA sequence types and functions8,065MITAPI bindingsScience::Bioinformatics chematic-coreCore types (Atom, Bond, Molecule) for chematic — pure-Rust RDKit alternative, WASM-compatible4,119MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics chematic-perceptionSSSR ring perception and Hückel aromaticity for chematic — pure-Rust RDKit alternative3,790MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics ewaldEwald SPME force calculations3,685MITAlgorithmsMathematics chematic-smilesOpenSMILES parser, writer and canonical SMILES for chematic — pure Rust, WASM-compatible3,472MIT OR Apache-2.0Parser implementationsScience chematic-smartsSMARTS parser, VF2 subgraph isomorphism and MCS for chematic — pure-Rust RDKit alternative3,427MIT OR Apache-2.0Parser implementationsScience chematic-rxnReaction SMILES/SMIRKS parser and writer for chematic — pure-Rust RDKit alternative3,228MIT OR Apache-2.0Parser implementationsScience chematic-fpECFP4/6, MACCS 166-bit and topological path fingerprints with Tanimoto/Dice similarity for chematic2,967MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics chematic-chemMolecular descriptors: MW, LogP, TPSA, QED, Gasteiger charges, CIP stereo, Murcko scaffold, tautomers, BRICS fragmentation —…2,848MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics chematic-iupacLocal IUPAC name generation for chematic — pure-Rust, no network required2,474MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics chematicA pure-Rust cheminformatics toolkit: SMILES/SMARTS, SDF/MOL V3000, ECFP/MACCS fingerprints, LogP/TPSA/QED, CIP stereo, MCS, 2D…2,330MIT OR Apache-2.0Parser implementationsRendering chematic-3d3D coordinate generation, DREIDING force field, velocity Verlet MD, PDB/XYZ I/O, conformer RMSD — pure Rust, WASM-compatible2,205MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics chematic-molMOL/SDF V2000 and V3000 parser and writer for chematic — pure-Rust RDKit alternative2,121MIT OR Apache-2.0Parser implementationsScience chematic-depict2D molecular structure depiction as SVG: ring templates, wedge/dash stereo bonds, CPK coloring, grid layout — pure-Rust, no C/C++…2,064MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics chematic-ffDREIDING force field atom typing and parameters for chematic — pure-Rust cheminformatics1,891MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics dreid-typerA pure Rust library for DREIDING atom typing and molecular topology perception.1,192MITScience::Computational Chemistry::CheminformaticsScience::Computational Chemistry::Molecular Simulation chematic-ewaldSmooth Particle Mesh Ewald (SPME) electrostatics: real-space erfc Coulomb, reciprocal-space FFT, periodic boundary conditions —…702MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics dynamicsMolecular dynamics555MITScience::BioinformaticsScience::Computational Biology::Structural Modeling dreid-forgeA pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology…489MITCommand line utilitiesScience::Computational Biology::Structural Modeling chematic-wasmWebAssembly bindings for chematic — use chematic from JavaScript/TypeScript448MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics renkinUltra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3264MITAlgorithmsCommand line utilities chematic-cipLow-level accurate CIP (Cahn-Ingold-Prelog) digraph engine for chematic -- most applications should use…139MIT OR Apache-2.0ScienceScience::Computational Chemistry::Cheminformatics