PyPI
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
BSD-3-Clause16 ago 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.
20 registros
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MIT20 jul 2026 · métricas 2.10.0
PyPI
kuelumbus/rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
MIT27 ago 2026 · métricas 2.10.0
crates.io · PyPI
molcrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause15 jul 2026 · métricas 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.
MIT26 jul 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-2.015 jul 2026 · métricas 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MIT15 jul 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-2.017 jul 2026 · métricas 2.10.0
PyPI · crates.io
hfooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MIT15 jul 2026 · métricas 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.015 jul 2026 · métricas 2.10.0
PyPI
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
MIT24 ago 2026 · métricas 2.10.0
PyPI
noahhenrikkleinschmidt/biobuild
A fragment-based molecular assembly toolkit
AGPL-3.017 jul 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.
MIT15 jul 2026 · métricas 2.10.0
PyPI
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
Licencia propia15 jul 2026 · métricas 2.10.0
RubyGems
LabIMotion/labimotion
LabIMotion: Where Adaptability Meets Innovation in Scientific Solutions.
AGPL-3.023 jul 2026 · métricas 2.10.0
npm
gemmimol/gemmimol
Macromolecular viewer for crystallographers (WebGL)
MIT15 jul 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.
MIT17 jul 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
npm
epam/ketcher
Web-based molecule sketcher
Apache-2.020 jul 2026 · métricas 2.10.0
npm
milicazmarkovic/selfies-js
El repositorio no publica descripción.
Licencia propia5 sept 2026 · métricas 2.10.0