A collection of miscellaneous personal tools for the RDKit

Data Science Workshop Presentation October 2021.

C# Wrapper for the RDKit C++ cheminformatics library with support for Windows, Linux and macOS.

based on a structure provided as .xyz file, attempt the generation of a .sdf block

Descriptive analysis and QSAR modelling for tox_21 datasets

small molecule processing scripts

Feature interrelation profiling using COCONUT and ZINC database

Open-Sourced. Easy docking in your browser without any login requirement. Post processing and interaction diagram included.

A Comprehensive Tool for Drug Property and Likeness Prediction.

With the rise of deep learning models and the successful result showing in different domains (such as Computer vision and Natural language processing)researchers and laboratories of chem-informatics try to apply these techniques in drug design and discovery. recently,the application of Deep Learning in this area of research has made a good progr…

Molsketch 2D molecular editor

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

Visualize various molecule projections using Python 🎨

Do you want integrate Chemaxon knime nodes in Jupyter Notebook. This repo contains the knime workflows, and jupyter notebooks that used for demonstration during #ChemAxon #UGM2022

A Windows GUI software for performing machine learning (ML) tasks in chemistry.

A 3D conformational based molecular descriptor set for use in QSPR and Machine Learning.

Quant Chem python scripts using PSI4 and RdKit

Introduction to RDKit

This is an introductory deep learning model which uses the Deepchem package. Lots of credit has to be given to the authors(Ramsundar B., Eastman P., Walters P., Pande V.) of the book "Deep Learning for the Life Sciences". This book has been a gold mine in terms of my exploration and journey in DeepLearning in the field of biochemistry.