Python Rdkit-chem Resources

Molecular Docking integrated in Jupyter Notebooks Description | Citation | Installation | Examples | Limitations | License Table of content Descriptio

Analysis of Smiles through reservoir sampling and machine learning (under development). This is a simple project that includes two Jupyter files for t

chem: collection of mostly python code for molecular visualization, QM/MM, FEP,

RDMolReader An expansion for RDKit to read all types of files in one line How to use? Add this single .py file to your project and import MolFromFile(

👀 mols2grid mols2grid is an interactive chemical viewer for 2D structures of small molecules, based on RDKit. ➡️ Try the demo notebook on Google Cola

elemenpy Hello! elements.py is a small Python periodic table module that is used for calling certain information about an element. Installation Instal

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.