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Magnus Strandgaard's Projects

fastjtnnpy3 icon fastjtnnpy3

Fork of : AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

gb_ga icon gb_ga

Graph-based genetic algorithm for nitrogen fixation

hgraph2graph icon hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

ppqm icon ppqm

Enable cheminformatics and quantum chemistry

xyz2mol icon xyz2mol

Converts an xyz file to an RDKit mol object

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