What is your impression: Do you think that we know every hazard of all chemical substances used anywhere in our daily lives? I guess you can imagine that this is not the case, meaning we neither fully know how many of the chemicals we use behave in the environment nor Read more…
After almost 3 years living with Covid-19, we have now extended the Covid Invasion game with new virus variants, just like we know it from real life. This makes the game more difficult and thrilling during playing. Here are the new virus variants implemented: All of the new three virus Read more…
Since I am quite new to Machine Learning (ML), I was inspired by the application of ML on a huge variety of different data. One example that caught my eye was the heart failure prediction dataset[1] and the Python code[2] for the stroke data, both dataset and code found on Read more…
Today we luckily have a lot of open scientific databases readily available on the web which are packed with a lot of valuable chemical information. In my case, I recently had the task to collect thousands of SMILES codes of various chemical substances in a swift and pragmatic manner. For Read more…
Following up my last article about retrieving data from the IUCLID 6 database[1] with Python, I have developed another Python script for pulling out IUCLID 6 substance file data via the IUCLID 6 REST API[2]. The endpoint in scope is ‘Short term toxicity to fish’, referring to IUCLID 6 chapter Read more…
The standard database for preparing and submitting REACH dossiers to ECHA is the IUCLID 6 database[1]. Thus, each chemical company using this database has a dataset of hundreds or even thousands of substance files available which can be accessed batch-wise via the IUCLID 6 REST API[2]. Here, I have written Read more…
In this article, the prototype of a SMILES-based portfolio screening tool completely written in Python using the libraries pandas, rdkit and tkinter is presented. This tool supports regulatory group entry screenings of chemical substances based on its structural similarity to regulated chemical substances. This structure-based screening can be of additional Read more…
You might know the game ‘Space Invaders’ developed in the late 70s by the software company Taito where you fly a starship and shoot all those bad aliens invading from space. (https://www.mobygames.com/game/space-invaders-anniversary). Well, during the Covid-19 pandemic, we have thought about modifying this idea of a ‘shoot ‘em up’ Read more…
Worldwide chemical regulations require manufacturers and importers of chemical substances to maintain regulatory compliance of their portfolio. One technical solution to this is a simple screening with the Portfolio Screening Tool 3 that can find matches between a regulatory inventory list and the chemical portfolio given by the user. The Read more…