Exploring Conformers of Small Rings: Small Experiments and Observations #RDKit #cheminformatics #memo

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Rust Native Cheminformatics Toolkit

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Apply medchem filters to set of molecules #datamol #cheminformatics #RDKit

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Run Openfold3 on my laptop machine #openfold3 #co-folding #informatics

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Try to use nesso-1 for binding affinity prediction #cheminformatics #rdkit #folding ai

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Try to use new fragmentation method of small molecules #cheminformatics #rdkit #crush

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Predict compounds profiles with openadmet models #cheminformatics #Open ADMET

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Genearate molecule with Annalog #cheminfomratics #rdkit #memo #holiday coding

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Useful package for enumerating reaction prodcuts from building block dataset #cheminformatics #rdkit #memo

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Rational Design of Degrader with AI and MS technology #memo #journal

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Integration QM and RDKit #cheminformatics #orca

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Tool for automated protein-ligand binding site extraction #cheminformatics #Journal #memo

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ESI descriptors for scaffold hopping #memo #journal #LBDD #cheminformatics

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Use transformer model for Lead optimization #journal #memo

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Change heterocycle to another isoster with HCIE #memo #cheminformatics #RDKit

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Rendering molecular image on Dataframe and Plot with marimo #Memo #RDKit #Cheminformatics

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Split PROTAC molecule to 3 compornents with protac_splitter #RDKit #cheminfomratics #memo #python

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New clustering algorithm for cheminformatics #bblean #cheminformatics #RDKit

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Useful utils for analysing chemical reaction #cheminformatics #rdkit #rxnutils

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Look Back at 2025 #diary

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