Tools and Demos

Synthesis Planning (ASKCOS)

http://askcos.mit.edu

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Message Passing Neural Networks for Molecular Property Prediction

https://github.com/chemprop/chemprop

Demo: http://chemprop.csail.mit.edu/

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Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network

https://github.com/wengong-jin/nips17-rexgen

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Junction Tree Variational Autoencoder for Molecular Graph Generation

https://github.com/wengong-jin/icml18-jtnn

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Improved Stereochemistry Handling

https://github.com/connorcoley/rdchiral