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JT-VAE-tmcinvdes Public
Autoencoder for TMC ligand generation
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FastJTNNpy3 Public
Forked from Bibyutatsu/FastJTNNpy3Fork 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 Molecula…
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hgraph2graph Public
Forked from wengong-jin/hgraph2graphHierarchical Generation of Molecular Graphs using Structural Motifs
Python MIT License UpdatedNov 10, 2023 -
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GB_GA Public
Forked from jensengroup/GB_GAGraph-based genetic algorithm for nitrogen fixation
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Enable cheminformatics and quantum chemistry
Python MIT License UpdatedDec 1, 2022 -
xyz2mol Public
Forked from jensengroup/xyz2molConverts an xyz file to an RDKit mol object
Python MIT License UpdatedJul 21, 2022
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