Considering predictive models for using cheminfomratics tasks #cheminfomratics #memo #journal

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Use joblib with free-threaded python #memo #diary

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Similarity screening with RDKit #RDKit #SimilarityScreener #memo #cheminformatics

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Install roshambo2 to pixi env #memo #cheminformatics #RDKit

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Run MD simulation with Openff&Openmm on pixi’s env #cheminformatics #RDKit #pixi #memo

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Build environment from github repository with pixi #cheminformatics #memo #pixi

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Try to use new package manager for python #pixi #memo

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GPU based fast Shape alignment of molecules #RDKit #Roshambo2 #Cheminformatics

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RDKit meets GPU #RDKit #nvmolkit #nvidia #cheminformatics

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Contribute open science #memo #dirary

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Useful workflow of medicinal chemistry knowledge #Knime #Cheminformatics #MMP

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New code for evaluating ligand strain calculation #RDKit #StrainRelief #Cheminfo

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Apply molecular filter more easily #RDKit #Datamol #Cheminformatics

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Use MCP for making query of Database #cheminformatics #AI

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Compile GAMESS from source

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Useful data preparation package for cheminformatics #RDKit #Aurois #cheminformatics

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Integration Chembl REST API and Claude with MCP #cheminformatics #mcp #ai

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New Diffusion model based docking tool #MolSnapper #cheminformatics #RDKit

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Experiment of query molecule on RDKit #cheminformatics #RDKit #memo

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Template Expansion code of RDKit #memo #cheminformatics #RDKit

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