I am enjoying a weekend with free time for the first time in a while :)And I checked my blog site and found that I stared the site from 2012/08/10. So it means that I’ve kept writing blog for almost 13 years. When I stareted the blog post I was a wet medicinal chemist butContinue reading "Contribute open science #memo #dirary"| Is life worth living?
I spent really busy summer vacation in this year. So it was difficult to make time to post the blog ;-) Today I could have time to write short post. So I wrote new post, thank you for reading as al…| Is life worth living?
Japanese summer is very hot and humid most days. It’s not so good for running.It’s important to stay hydrated. I’m keeping my lunch time 5km Running when I work from home. I could…| Is life worth living?
Molecular filter is important for removing unwanted molecules from huge amout of comound dataset. And there are lots of filters are available in these days. For example, PAINS, Role of 5, Role of C…| Is life worth living?
Recently I have interest to MCP. Because MCP can engage task and API with natural language so we don’t need code (BTW, I love writing code!!!!). Today I tried to make SQL query with MCP. I us…| Is life worth living?
GAMESS is one of the major program of open source program of quantum chemistry. My former boss is QC/QM expart and I learned usefullnes of GAMESS. So I like GAMESS but recently I don’t have o…| Is life worth living?
Data preparation is a really important task in the area of data science. In cheminfomratics tasks, we need curate molecules and properties. One of the my favorite package is chembl_structure_pipeline. Because it is easy to install and has well validated pipeline. The package supports structure preparation but doesn’t data preparation. Today I would like toContinue reading "Useful data preparation package for cheminformatics #RDKit #Aurois #cheminformatics"| Is life worth living?
Last week I have an opportunity to visit UK for my bussines. I could see beautiful rape blossoms from my way to hotel from Heathrow air port! I participated a workshop as a organaizer and we discus…| Is life worth living?
Recently I think relationship between ML and CADD become more closer compared to several years ago. DiffDock is one of the very nice work for interation of cheminformatics and SBDD. It uses diffusi…| Is life worth living?
March is the end of fisical year in most of Japanese company. So I’m busy…. But fortunately I have a time for coding in this weekend. I tested substructure search with RDKit. Substructu…| Is life worth living?
Shape based alignment approach is useful for LBDD which is not available for target protein structure. However there are few OSS to align molecules like OpenEye’s ROCS. Also GPU based tools a…| Is life worth living?
In the cheminformatics area we often use SMILES wich is 1D representation of molecules. But to conduct virtual screening we should prepare molecules from SMILES to 3D structure whith predict proton…| Is life worth living?
