JavaScript/TypeScript molecular visualization library
Miew - 3D Molecular Viewer
Scalable molecular graphics for the web
Miew - 3D Molecular Viewer (React component)
A Molecular State Engine for React
A Molecular State Engine for React
Auto generate openapi(swagger) scheme for molecular
Parse a molecular formula
A package of reusable molecular components for neeto products.
Small utilities dealing with molecular formula
A react component to display molecular formulae
MOLeculAR structure annoTator
A SMILES drawer and parser. Generate molecular structure depictions in pure JavaScript.
Deal with nucleotides and molecular formula
Moorhen molecular graphics
Find a molecular formula from a monoisotopic mass
Calculate the isotopic distribution of a molecular formula
Retrieve and format molecular formula from google sheet
A library for working with molecular-formula
Online Molecular Visualizer
Find a molecular formula from elemental analysis results
Find a molecular formula from atomic ratio
Various libraries to deal with molecular formula and mass spectra
Molecular visualization tools by rust
A Rust crate for parsing, manipulating, and analyzing molecular formulas.
Unified façade for the molrs molecular simulation toolkit (core + IO + compute + force fields + SMILES + 3D generation)
Computer-aided molecular and process design using the FeOs framework.
Molar is a rust library for analysis of MD trajectories and molecular modeling
Rust bindings for the OpenMM toolkit for molecular simulation using high performance GPU code.
Pure-Rust IUPAC chemical name resolver → SMILES / molecular graph. WASM-compatible.
Molecular dynamics
High-performance 3D molecular conformer generation using ETKDG distance geometry
CLI tool for high-performance 3D molecular conformer generation
A pure Rust library and CLI for fast, dynamic partial charge calculation via the QEq method.
Molecular visualization tools by rust
Chemistry and small molecules for the Cyanea bioinformatics ecosystem
Build reusable, tweakable UI elements out of atomic CSS classes, in any Ruby app.
mspire library to handle molecular formulas (including an optional charge state), complete with relevant chemical properties such as mass, m/z, and isotope distribution.
MDDB makes analysing molecular dynamics simulations easy
Repository of tools developed at Crop Genetics in JIC to work with polyploid wheat
Turn Molecular Dynamics XYZ files into PovRay files
Repository of tools developed at Crop Genetics in JIC to work with polyploid wheat
A Ruby gem used for High-Resolution Melting (HRM) background signal removal using a baseline method similar to that described by Wittwer & Palais (2009). DOI: 10.1016/S0076-6879(08)03813-5.
Ruby bindings for OpenBabel, an open-source chemical toolbox for molecular modeling, cheminformatics, and computational chemistry. Supports 110+ molecular file formats (SMILES, SDF, MOL2, PDB, CIF, etc.), molecular fingerprints, 2D/3D coordinate generation, and structure manipulation. The gem compiles OpenBabel 3.1.1 from source with SWIG bindings during installation.
An MCP server that provides access to BioRuby KEGG functionality, allowing AI assistants to query KEGG databases for biological pathways, compounds, and other molecular information.
A Ruby Gem used for consolidating files containing lists with a unique identifier (such as genetic sequence) and their associated value, count, or sum (in asc or desc order) into a single file. We've used it for sequencing and genomic searches for assay development in molecular diagnostics to consolidate distributed processes and pipelines. Also helpful for bioinformatics and NLP applications to summarize occurences of frequency.
Gaussian (http://gaussian.com/) is one of the most popular general purpose computational chemistry software packages. The output genearated by it contains a lot of data which should be structured properly before evaluation. The purpose of the Gaussian Parser is to perform routine operations for better and faster log data processing. Currently it's able to parse the output file and process the data for - Distance matrix - Molecular Orbital Coefficients - Harmonic frequencies
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