Update conda package of rdkit-postgresql #rdkit #postgresql

Yesterday, I enjoyed mishima.syk #16. Due to recent COVID-19, we moved the meeting to virtual style and worked very well. As same as RDKit UGM 2020, we used Zoom for presentation and discord for discussion and chat. Discord was very useful and easy to use. Thank for all participants and member of the community. TheContinue reading “Update conda package of rdkit-postgresql #rdkit #postgresql”

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AutomatedSeriesClassification update #RDKit #chemoinformatics

It was an honor for me that I could have an opportunity to present RDKit UGM 2020. My LT topic about Automated Chemical Series classification with pure RDKit. I uploaded my slide to UGM repo https://github.com/rdkit/UGM_2020/tree/master/LightningTalks. After the UGM, I got great offer from @cthoyt. He proposed that this code convert to package which canContinue reading “AutomatedSeriesClassification update #RDKit #chemoinformatics”

Tool for machine learning model logging #chemoinformatics #machine_learning

It is difficult to manage machine learning models because to obtain good model, many trials which called parameter optimization are required and then lots of models are generated. Optuna is one of the useful package for model management and parameter optimization. I like it and posted some code about optuna. So today, I would likeContinue reading “Tool for machine learning model logging #chemoinformatics #machine_learning”

Similarity search with chemical cartridge for SQLite3 #rdkit #sqlite3 #chemicalite

Some days ago I posted topics about chemical cartridge for sqlite named ‘chemicalite’ https://iwatobipen.wordpress.com/2020/10/24/install-chemical-cartridge-for-sqlite3-rdkit-sqlite3-chemicalite/ And in the post I wrote how to install chemicalite and how to conduct substructure search but didn’t wrote similarity search with chemicalite. Original document describes how to make fingerprint table and use it however I couldn’t reproduce it with sameContinue reading “Similarity search with chemical cartridge for SQLite3 #rdkit #sqlite3 #chemicalite”