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
Category: Other Tips
Other tips or tutorials
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
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
Codon is a high-performance Python compiler that compiles Python code to native machine code without any runtime overhead. Typical speedups over Python are on the
There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to
StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery. Virtual Library Enumeration The Nova module allows
The latest version of Pages (version 6.1) and iBooks Author (version 2.0) include support for LaTeX and MathML, this is an interesting addition that will