This looks interesting, handling large datasets is becoming more common and I’m always on the lookout for useful tools because pandas requires your dataframe to
Category: Other Tips
Other tips or tutorials
An interesting post from Apple, the open source first release of Pkl (pronounced Pickle), a programming language for producing configuration. There is an introductory blog post
Another script from the fantastic MayaChemTools collection created by Manish Sud. A new command line script named VinaPerformDocking.py. The script relies on the presence of AutoDock Vina, Meeko,
REINVENT is a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks. At
As virtual libraries get ever larger the challenges of virtual screening get larger. Whilst docking into a target protein is a very popular and successful
Whilst Excel is widely regarded as ubiquitous I avoid using it for many reasons. In particular, the “helpful” automatic formatting of data. However it sounds
I just got a message about my favourite text editor. They also updated the macOS compatibility page on the web site with this information. BBEdit is a
I just got details of a new script for PyMOL. The script PyMOLVisualizeFpockets.py relies on the presence of PyMOL in your environment and provides functionality to
GitHub Copilot uses the OpenAI Codex to suggest code and entire functions in real-time, right from your editor. https://github.com/features/copilot Whilst I’m hoping that Apple will
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