tarsri

qed

The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

MSE_Fall2023

The materials for the Fall ML in Materials course at the UTK MSE

SweetpredDB

stackbraf

This software can be used to accurately predict BRAF affinity of chemical compounds

taraponglab-front

svelte

Svelte tsParticles official plugin

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

gnn-transformers

Workshop lesson material for the GNN and Transformers workshop

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

substrate-scope-plot

Deep-Learning-For-Drug-Protein-Interactions

A Python implementation for training a neural network for predicting drug-protein interactions using Keras and Tensorflow

pikachu

Python-based Informatics Kit for Analysing Chemical Units

GraphDTI

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

AutoDock-Vina

AutoDock Vina

Bioinformatics-with-Python-Cookbook-Second-Edition

Bioinformatics with Python Cookbook Second Edition, published by Packt

alphasync

A desktop file manager for AlphaSmart NEO laptop devices connected to a Mac

pca

pca: A Python Package for Principal Component Analysis.

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data