Emily23King
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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 powerful and flexible machine learning platform for drug discovery
Practical Cheminformatics Tutorials
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/
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
Implementation of regular and multiscale parametric t-SNE in pytorch
Python Advanced (numpy, decorators, network)