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

iwatobipen.wordpress.com·38w

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

iwatobipen.wordpress.com·45w

Apply molecular filter more easily #RDKit #Datamol #Cheminformatics

iwatobipen.wordpress.com·46w

Use MCP for making query of Database #cheminformatics #AI

iwatobipen.wordpress.com·49w

Compile GAMESS from source

iwatobipen.wordpress.com·50w

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

iwatobipen.wordpress.com·53w

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

iwatobipen.wordpress.com·54w

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

iwatobipen.wordpress.com·55w

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

iwatobipen.wordpress.com·62w

Template Expansion code of RDKit #memo #cheminformatics #RDKit

iwatobipen.wordpress.com·64w

Determine bond order from XYZ format of molecule #RDKit

iwatobipen.wordpress.com·66w

Accurate prediction of solvent effect with QM and ML #memo #rdkit #chemiformatics #QM

iwatobipen.wordpress.com·67w

Targeted protein degradation of ion channels #memo #journal

iwatobipen.wordpress.com·68w

Run GROMACS from python #MD #BioBB #memo

iwatobipen.wordpress.com·71w

Look Back at 2024 #diary

iwatobipen.wordpress.com·71w

Convert molecule object with OpenFFTK #cheminformatics #RDKit #OpenEye #Dry_Advent_Calender_2024

iwatobipen.wordpress.com·73w

Simple Voting system for molecule #cheminformatics #RDKit #Dry_Advent_Calender_2024

iwatobipen.wordpress.com·75w

Useful package for collecting MedChem’s feedback #RDKit #Cheminformatics #Metis

iwatobipen.wordpress.com·76w

Contribution for cheminformatics with open science #diary #memo

iwatobipen.wordpress.com·78w

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