GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

Root-mean-square deviation of atomic positions

instantiate an RDKit web worker in a React context

Streamlit multipage app on rdKit Cheatsheet

SMILE to Descriptors and Fingerprint Generators

X-Mol aims to provide the platform to explore the world of chemistry 🌎. It helps to understand the chemical structure in a better manner by interacting with the 3D chemical structure and also the nomenclature from SMILES 😊. The application also focuses on teaching the rules, examples, resources, test and certification to make base more strong 🏆

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

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.

ExPro aims to provide the platform were the student can learn, explore and test out by interacting related to bio informatics sequencing (Protein)🔬

Prediction of LogP from SMILES datasets of chemical molecules

This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"

Modeling Organic Chemical Reactions using Machine Learning

This repository will help you to screen large library of molecules at early stage. This repo comprises 3 notebooks that split large sdf files into smaller sets that are easy to handle, similarity_check_rdkit that uses tanimoto coefficeient to screen the libraries against your target structure.

An application to perform PAINS analysis for moleclues libraries

This project trains a Morgan Fingerprint model to predict lipophilicity.

This repo holds the code of the competition "Central Nervous System (CNS) drug development: drug screening and optimization".

A graph neural network based on torch geometric for aqueous solubility prediction