PyPI
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
Apache-2.0Oct 5, 2026 · metrics 2.10.0
All tags
Catalogue tag
#cheminformatics
Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.
29 records
PyPI
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
BSD-3-ClauseSep 18, 2026 · metrics 2.10.0
PyPI
biopragmatics/pyobo
📛 A Python package for using ontologies, terminologies, and biomedical nomenclatures
MITSep 20, 2026 · metrics 2.10.0
Maven
cdk/cdk
The Chemistry Development Kit
LGPL-2.1Oct 19, 2026 · metrics 2.10.0
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MITSep 12, 2026 · metrics 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MITSep 8, 2026 · metrics 2.10.0
npm
cyanheads/pubchem-mcp-server
Search the PubChem chemical database for compounds, properties, safety data, bioactivity, cross-references, and entity summaries via MCP. STDIO or Streamable HTTP.
Apache-2.0Oct 20, 2026 · metrics 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.0Sep 9, 2026 · metrics 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.0Sep 19, 2026 · metrics 2.10.0
npm
cyanheads/chembl-mcp-server
Link compounds to protein targets, rank bioactivity (IC50/Ki/EC50), and look up drug mechanisms and indications over ChEMBL via MCP. STDIO or Streamable HTTP.
Apache-2.0Oct 18, 2026 · metrics 2.10.0
PyPI · crates.io
kent-tokyo/renkin
Local and reproducible route auditing for AiZynthFinder, Syntheseus and RENKIN — plus a portable Rust retrosynthesis engine.
MITSep 13, 2026 · metrics 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-ClauseSep 8, 2026 · metrics 2.10.0
PyPI
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
MITOct 11, 2026 · metrics 2.10.0
PyPI
kuelumbus/rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
MITAug 27, 2026 · metrics 2.10.0
PyPI
PDBeurope/ccdutils
A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit
Apache-2.0Sep 8, 2026 · metrics 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.0Sep 8, 2026 · metrics 2.10.0
Maven
egonw/bacting
Bacting is an open-source platform for chemo- and bioinformatics based on Bioclipse that defines a number of common domain objects and wraps common functionality, providing a toolkit independent, scriptable solution to handle data from the life sciences.
Custom licenseSep 7, 2026 · metrics 2.10.0
crates.io · PyPI
HFooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MITSep 8, 2026 · metrics 2.10.0
PyPI
NoahHenrikKleinschmidt/buildamol
A fragment-based molecular assembly toolkit
AGPL-3.0Sep 9, 2026 · metrics 2.10.0
crates.io · npm
TKanX/bio-forge
A high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and unifies topologies to forge simulation-ready structures.
MITSep 8, 2026 · metrics 2.10.0
PyPI
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
MITAug 24, 2026 · metrics 2.10.0
crates.io · npm
jigonzalez930209/sci-form
High-performance 3D molecular conformer generation inspired by RDKit's ETKDG algorithm. Built with Rust for maximum speed, providing scientific accuracy and native support for Python, TypeScript (WASM), and CLI.
MITOct 18, 2026 · metrics 2.10.0
PyPI
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
Custom licenseSep 8, 2026 · metrics 2.10.0
crates.io
caltechmsc/dreid-pack
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.
MITSep 10, 2026 · metrics 2.10.0
npm
ghost---shadow/selfies-js
A pure JavaScript implementation of the SELFIES molecular string representation
MITJul 14, 2026 · metrics 2.10.0
RubyGems
LabIMotion/labimotion
LabIMotion: Where Adaptability Meets Innovation in Scientific Solutions.
AGPL-3.0Sep 13, 2026 · metrics 2.10.0
npm
gemmimol/gemmimol
Macromolecular viewer for crystallographers (WebGL)
MITSep 8, 2026 · metrics 2.10.0
npm
epam/ketcher
Web-based molecule sketcher
Apache-2.0Sep 12, 2026 · metrics 2.10.0
npm
milicazmarkovic/selfies-js
No repository description published.
Custom licenseSep 5, 2026 · metrics 2.10.0