Tools to train synthesis prediction models

Practical Cheminformatics Blog Posts

Accurate ADMET Prediction with XGBoost

Message Passing Neural Networks for Molecule Property Prediction

Wrapper for RDKit's RunReactants to improve stereochemistry handling

A tool for retrosynthetic planning

A powerful and flexible machine learning platform for drug discovery

Practical Cheminformatics Tutorials

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

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

🧠💬 Articles I wrote about machine learning, archived from MachineCurve.com.

Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series

Optimized version of the Reaction Decoder Tool (RDTool)

Chemical reaction data cleaning

Open-source tool for synthons-based library design.

Schema for the Open Reaction Database

Official data repository for the Open Reaction Database

Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/

DeepModeling community content

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

flagging SCAMs

(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

SailVina重构增强版

AutoDock Vina

Implementation of regular and multiscale parametric t-SNE in pytorch