Autoencoders for Drug-Target Interaction Prediction

The fastai deep learning library

This package contains deep learning models and related scripts for RoseTTAFold

A Python wrapper for PaDEL-Descriptor software

A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.

Python Implementations of Monte Carlo Tree Search

A package to identify matched molecular pairs and use them to predict property changes.

CReM: chemically reasonable mutations framework

A molecule generation benchmarking platform

graph generative model for molecule

Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models

Python implementation of common ADME properties.

Interactive data analysis and visualisation with chemical intelligence

This repository contains implementations and illustrative code to accompany DeepMind publications

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

Working with molecular structures in pandas DataFrames

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

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

ChEMBL database structure pipelines

US EPA's Toxicity Reference Database (ToxRefDB)

Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!

OpenRiskNet wiki and core resources

A Python project that trains a Convolutional Neural Network (CNN) and uses it to predict whether a chemical is toxic or not based on its molecular structure (represented in the SMILES format).

Modeling and prediction of drug toxicity from chemical structure

Open-source foundation of the user-sponsored PyMOL molecular visualization system.