PyPI
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
Apache-2.05. Okt. 2026 · Metriken 2.10.0
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#cheminformatics
Alle Repositories im öffentlichen Register, die dieses Tag tragen — aus ihren GitHub-Topics oder den von ihren Paket-Registries veröffentlichten Schlagwörtern. Die Gesundheit wird nach derselben versionierten Methodik gemessen wie im übrigen Register.
29 Einträge
PyPI
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
BSD-3-Clause18. Sept. 2026 · Metriken 2.10.0
PyPI
biopragmatics/pyobo
📛 A Python package for using ontologies, terminologies, and biomedical nomenclatures
MIT20. Sept. 2026 · Metriken 2.10.0
Maven
cdk/cdk
The Chemistry Development Kit
LGPL-2.119. Okt. 2026 · Metriken 2.10.0
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MIT12. Sept. 2026 · Metriken 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MIT8. Sept. 2026 · Metriken 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. Okt. 2026 · Metriken 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 · Metriken 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.019. Sept. 2026 · Metriken 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. Okt. 2026 · Metriken 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 · Metriken 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause8. Sept. 2026 · Metriken 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. Okt. 2026 · Metriken 2.10.0
PyPI
kuelumbus/rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
MIT27. Aug. 2026 · Metriken 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 · Metriken 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.08. Sept. 2026 · Metriken 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.
Eigene Lizenz7. Sept. 2026 · Metriken 2.10.0
crates.io · PyPI
HFooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MIT8. Sept. 2026 · Metriken 2.10.0
PyPI
NoahHenrikKleinschmidt/buildamol
A fragment-based molecular assembly toolkit
AGPL-3.09. Sept. 2026 · Metriken 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 · Metriken 2.10.0
PyPI
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
MIT24. Aug. 2026 · Metriken 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. Okt. 2026 · Metriken 2.10.0
PyPI
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
Eigene Lizenz8. Sept. 2026 · Metriken 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 · Metriken 2.10.0
npm
ghost---shadow/selfies-js
A pure JavaScript implementation of the SELFIES molecular string representation
MIT14. Juli 2026 · Metriken 2.10.0
RubyGems
LabIMotion/labimotion
LabIMotion: Where Adaptability Meets Innovation in Scientific Solutions.
AGPL-3.013. Sept. 2026 · Metriken 2.10.0
npm
gemmimol/gemmimol
Macromolecular viewer for crystallographers (WebGL)
MIT8. Sept. 2026 · Metriken 2.10.0
npm
epam/ketcher
Web-based molecule sketcher
Apache-2.012. Sept. 2026 · Metriken 2.10.0
npm
milicazmarkovic/selfies-js
Keine Repository-Beschreibung veröffentlicht.
Eigene Lizenz5. Sept. 2026 · Metriken 2.10.0