PyPI
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
Apache-2.05 oct 2026 · métricas 2.10.0
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#cheminformatics
Todos los repositorios del registro público que llevan esta etiqueta, procedente de sus topics de GitHub o de las palabras clave que publican sus registros de paquetes. La salud se mide con la misma metodología versionada que el resto del registro.
29 registros
PyPI
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
BSD-3-Clause18 sept 2026 · métricas 2.10.0
PyPI
biopragmatics/pyobo
📛 A Python package for using ontologies, terminologies, and biomedical nomenclatures
MIT20 sept 2026 · métricas 2.10.0
Maven
cdk/cdk
The Chemistry Development Kit
LGPL-2.119 oct 2026 · métricas 2.10.0
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MIT12 sept 2026 · métricas 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MIT8 sept 2026 · métricas 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-2.020 oct 2026 · métricas 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.09 sept 2026 · métricas 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.019 sept 2026 · métricas 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-2.018 oct 2026 · métricas 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.
MIT13 sept 2026 · métricas 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause8 sept 2026 · métricas 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.
MIT11 oct 2026 · métricas 2.10.0
PyPI
kuelumbus/rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
MIT27 ago 2026 · métricas 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-2.08 sept 2026 · métricas 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.08 sept 2026 · métricas 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.
Licencia propia7 sept 2026 · métricas 2.10.0
crates.io · PyPI
HFooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MIT8 sept 2026 · métricas 2.10.0
PyPI
NoahHenrikKleinschmidt/buildamol
A fragment-based molecular assembly toolkit
AGPL-3.09 sept 2026 · métricas 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.
MIT8 sept 2026 · métricas 2.10.0
PyPI
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
MIT24 ago 2026 · métricas 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.
MIT18 oct 2026 · métricas 2.10.0
PyPI
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
Licencia propia8 sept 2026 · métricas 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.
MIT10 sept 2026 · métricas 2.10.0
npm
ghost---shadow/selfies-js
A pure JavaScript implementation of the SELFIES molecular string representation
MIT14 jul 2026 · métricas 2.10.0
RubyGems
LabIMotion/labimotion
LabIMotion: Where Adaptability Meets Innovation in Scientific Solutions.
AGPL-3.013 sept 2026 · métricas 2.10.0
npm
gemmimol/gemmimol
Macromolecular viewer for crystallographers (WebGL)
MIT8 sept 2026 · métricas 2.10.0
npm
epam/ketcher
Web-based molecule sketcher
Apache-2.012 sept 2026 · métricas 2.10.0
npm
milicazmarkovic/selfies-js
El repositorio no publica descripción.
Licencia propia22 oct 2026 · métricas 2.10.0