cheminformatics-microservice
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
onglai-classify-homologues
OngLai: A cheminformatics algorithm to classify homologous chemical series
moldrug
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
https://github.com/radonpy/radonpy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
https://github.com/wesleybeckner/gains
project that enables molecular design and computational screening of small molecules
pytoda
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
https://github.com/cbouy/molhighlighter
Multicolored substructure highlights made easy
molify: Molecular Structure Interface
molify: Molecular Structure Interface - Published in JOSS (2025)
ramanspectrumpredictor_qm9
Predict Raman spectra of organic molecules with our ML pipeline using RDKit descriptors and a QM9-style dataset. 🌟🔍 Explore the project on GitHub!