When working with multiple data sets of molecules, particularly if combining them from multiple sources, one of the most common tasks is removal of duplicates.
Category: Hints and Tutorials
Tutorials, Hints, Tips and Tricks
I’m regularly handling very large files containing millions for chemical structures and whilst BBEdit is my usual tool for editing text files in practice it
Here are two variations of a Jupyter Notebook to help with docking experiments. The first version runs locally and requires the user to install RDKit,
One of the most popular downloads on the site is the “Print Clipboard” script. This AppleScript prints any text copied to the clipboard without the