PyPI
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
BSD-3-ClauseAug 16, 2026 · metrics 2.10.0
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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.
20 records
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MITJul 20, 2026 · metrics 2.10.0
PyPI
kuelumbus/rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
MITAug 27, 2026 · metrics 2.10.0
crates.io · PyPI
molcrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-ClauseJul 15, 2026 · metrics 2.10.0
PyPI · crates.io
kent-tokyo/renkin
RENKIN is an open-source retrosynthesis engine for computer-aided synthesis planning (CASP) that automatically discovers optimal chemical reaction routes from a target molecule back to cheap, commercially available starting materials.
MITJul 26, 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-2.0Jul 15, 2026 · metrics 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MITJul 15, 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-2.0Jul 17, 2026 · metrics 2.10.0
PyPI · crates.io
hfooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MITJul 15, 2026 · metrics 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.0Jul 15, 2026 · metrics 2.10.0
PyPI
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
MITAug 24, 2026 · metrics 2.10.0
PyPI
noahhenrikkleinschmidt/biobuild
A fragment-based molecular assembly toolkit
AGPL-3.0Jul 17, 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.
MITJul 15, 2026 · metrics 2.10.0
PyPI
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
Custom licenseJul 15, 2026 · metrics 2.10.0
RubyGems
LabIMotion/labimotion
LabIMotion: Where Adaptability Meets Innovation in Scientific Solutions.
AGPL-3.0Jul 23, 2026 · metrics 2.10.0
npm
gemmimol/gemmimol
Macromolecular viewer for crystallographers (WebGL)
MITJul 15, 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.
MITJul 17, 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
npm
epam/ketcher
Web-based molecule sketcher
Apache-2.0Jul 20, 2026 · metrics 2.10.0
npm
milicazmarkovic/selfies-js
No repository description published.
Custom licenseSep 5, 2026 · metrics 2.10.0