Updated 6 months ago

cheminformatics-microservice • Rank 5.9 • Science 85%

This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.

Updated 6 months ago

onglai-classify-homologues • Rank 7.0 • Science 77%

OngLai: A cheminformatics algorithm to classify homologous chemical series

Updated 6 months ago

molplotly • Rank 13.4 • Science 54%

add-on to plotly which show molecule images on mouseover!

Updated 6 months ago

mols2grid • Rank 7.2 • Science 54%

Interactive molecule viewer for 2D structures

Updated 6 months ago

prolif • Rank 17.0 • Science 44%

Interaction Fingerprints for protein-ligand complexes and more

Updated 6 months ago

moldrug • Rank 9.8 • Science 44%

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

Updated 6 months ago

rdkit-pypi • Rank 20.6 • Science 26%

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

Updated 6 months ago

https://github.com/wesleybeckner/gains • Rank 4.8 • Science 36%

project that enables molecular design and computational screening of small molecules

Updated 6 months ago

pytoda • Rank 12.9 • Science 13%

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

Updated 6 months ago

molvs • Rank 15.9 • Science 10%

Molecule Validation and Standardization

Updated 6 months ago

chemicalspace • Science 54%

Object-oriented Representation for Chemical Spaces

Updated 5 months ago

https://github.com/cbouy/molhighlighter • Science 13%

Multicolored substructure highlights made easy

Updated 2 months ago

molify: Molecular Structure Interface • Science 87%

molify: Molecular Structure Interface - Published in JOSS (2025)

Updated 6 months ago

ramanspectrumpredictor_qm9 • Science 26%

Predict Raman spectra of organic molecules with our ML pipeline using RDKit descriptors and a QM9-style dataset. 🌟🔍 Explore the project on GitHub!