7 Repositories
Python rdkit Libraries
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.
Molecular Docking integrated in Jupyter Notebooks Description | Citation | Installation | Examples | Limitations | License Table of content Descriptio
173 Dec 25, 2022
Analysis of Smiles through reservoir sampling & RDkit
Analysis of Smiles through reservoir sampling and machine learning (under development). This is a simple project that includes two Jupyter files for t
6 Aug 30, 2022
An expansion for RDKit to read all types of files in one line
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(
1 Dec 18, 2021
Interactive chemical viewer for 2D structures of small molecules
👀 mols2grid mols2grid is an interactive chemical viewer for 2D structures of small molecules, based on RDKit. ➡️ Try the demo notebook on Google Cola
154 Dec 26, 2022
This package is a python library with tools for the Molecular Simulation - Software Gromos.
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.
14 Sep 28, 2022
Datamol is a python library to work with molecules
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.
276 Dec 19, 2022
Datamol is a python library to work with molecules.
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.
276 Dec 19, 2022