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shub-bioinfo / RDkit-scripts

This is for the scripts of RDkit
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Generative AI: Small molecule designing #1

Open shub-bioinfo opened 1 month ago

shub-bioinfo commented 1 month ago

This is post regarding linking molecules using Difflinker and RDkit https://practicalcheminformatics.blogspot.com/2024/05/generative-molecular-design-isnt-as.html

https://github.com/PatWalters/practical_cheminformatics_posts/blob/main/generative_workflow/filter_difflinker.ipynb

shub-bioinfo commented 1 month ago

DiffLinker can be used in fragment based drug discovery (FBDD) or PROTAC designing. It provides various possibility to connect the various fragments together to create the final molecule https://github.com/igashov/DiffLinker