An application to perform PAINS analysis for moleclues libraries
-
Updated
Aug 21, 2024 - Python
An application to perform PAINS analysis for moleclues libraries
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.
SMILE to Descriptors and Fingerprint Generators
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.
This repo holds the code of the competition "Central Nervous System (CNS) drug development: drug screening and optimization".
A Windows GUI software for performing machine learning (ML) tasks in chemistry.
ExPro aims to provide the platform were the student can learn, explore and test out by interacting related to bio informatics sequencing (Protein)🔬
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 graph neural network based on torch geometric for aqueous solubility prediction
Source code for "Prediction of Membrane Permeability of Molecules Using Machine Learning"
Prediction of LogP from SMILES datasets of chemical molecules
instantiate an RDKit web worker in a React context
This a web app built using StreamLit that uses machine learning to predict bioactivity of molecules entered in SMILES format
Modeling Organic Chemical Reactions through the use of Machine Learning
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
A Graph Neural Network to classify human HIV inhibitor molecules using DeepChem feature extractor
Streamlit multipage app on rdKit Cheatsheet
Add a description, image, and links to the rdkit-chem topic page so that developers can more easily learn about it.
To associate your repository with the rdkit-chem topic, visit your repo's landing page and select "manage topics."