rdkit

The official sources for the RDKit library

Molecular Processing Made Easy.

Open Drug Discovery Toolkit

Interaction Fingerprints for protein-ligand complexes and more

Plausibility checks for generated molecule poses.

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

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

Python for chemoinformatics

Interactive molecule viewer for 2D structures

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

RadonPy is a Python library to automate physical property calculations for polymer informatics.

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

Molecule Validation and Standardization

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

Collection of data sets of molecules for a validation of properties inference

psi4+RDKit

Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software

An SQLite extension for chemoinformatics applications.

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

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.