Augmented reality is finding new applications in science, in particular the ability to enhance publications or lecture notes, and viewers can set up a free
Category: Hints and Tutorials
Tutorials, Hints, Tips and Tricks
Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly
I just want to mention some upcoming ChemSpider webinars Chemistry data is constantly evolving. We know you need to keep up with developments to elevate
Apple have released the latest update to the macOS operating system Sonoma https://www.apple.com/macos/sonoma/ Whilst there are many sites that describe compatibility with common applications it
I just stumbled across this and I thought I’d share it. Seamlessly integrate powerful language models like ChatGPT into scikit-learn for enhanced text analysis tasks.
This looks an interesting project, run python in your HTML. PyScript is a framework that allows users to create rich Python applications in the browser
The previous couple of pages described creating a SQLite database using the Terminal https://macinchem.co.uk/2023/04/12/using-sqlite-for-exact-search/ and then running exact searches from a Jupyter notebook, python script or ChemDraw
A Python Script At the end of the previous page on setting up and accessing a Sqlite datasets from a Jupyter notebook there was and example of
Whilst on most occasions chemical searches involve substructure or similarity searches there are occasions when a simple exact match of a compound identifier (or list
In a recent post Pat Walters highlighted the use of molfeat in a google colab notebook https://colab.research.google.com/github/PatWalters/practicalcheminformaticstutorials/blob/main/mlmodels/QSARin8lines.ipynb. I thought I’d also mention other tools available from