Is life worth living? iwatobipen.wordpress.com

Integration QM and RDKit #cheminformatics #orca

iwatobipen.wordpress.com·1w

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

iwatobipen.wordpress.com·2w

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

iwatobipen.wordpress.com·5w

Use transformer model for Lead optimization #journal #memo

iwatobipen.wordpress.com·6w

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

iwatobipen.wordpress.com·10w

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

iwatobipen.wordpress.com·10w

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

iwatobipen.wordpress.com·14w

New clustering algorithm for cheminformatics #bblean #cheminformatics #RDKit

iwatobipen.wordpress.com·16w

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

iwatobipen.wordpress.com·18w

Look Back at 2025 #diary

iwatobipen.wordpress.com·19w

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

iwatobipen.wordpress.com·19w

Use joblib with free-threaded python #memo #diary

iwatobipen.wordpress.com·22w

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

iwatobipen.wordpress.com·25w

Install roshambo2 to pixi env #memo #cheminformatics #RDKit

iwatobipen.wordpress.com·27w

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

iwatobipen.wordpress.com·28w

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

iwatobipen.wordpress.com·28w

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

iwatobipen.wordpress.com·31w

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

iwatobipen.wordpress.com·33w

RDKit meets GPU #RDKit #nvmolkit #nvidia #cheminformatics

iwatobipen.wordpress.com·35w

Contribute open science #memo #dirary

iwatobipen.wordpress.com·38w

Log in to enable infinite scrolling