Ultra fast similarity search with GPU #RDKit #chemoinformatics #postgresql-rdkit

Recently chemoinformatician need to tackle against huge amount of molecules. Search similar molecules from millions of compound database. Last year, schrodinger which is computer science company disclosed useful code for fast compound search module named gpusimilarity. You can get details of the module from schrodingers github repository. URL is below.https://github.com/schrodinger/gpusimilarity/blob/master/gpusimilarity_rdkit_presentation.pdf The algorithm is implemented inContinue reading “Ultra fast similarity search with GPU #RDKit #chemoinformatics #postgresql-rdkit”

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