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conformer-optimization

Code for finding the ground state conformer

digress-fork

code for the paper "DiGress: Discrete Denoising diffusion for graph generation"

github-templates

A collection of templates and documentation to help you manage your mod repos on GitHub.

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures_Aspuru-Guzik

maximum-common-subgraph

A library for finding the maximum common induced subgraph between two graphs and compute their similarity (correlation).

molgct

neuralsym

Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication

rdkit-tutorials

Tutorials to learn how to work with the RDKit