When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence
Month: February 2023
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,
More updates to the superb MayaChemTools. A new command line script named PyMOLExtractSelection.py to extract an arbitrary PyMOL selection from a macromolecule and write it out to a
One of the most common tasks for those involved in cheminformatics is handling files containing molecular information, these files can be in a variety of
LFortran is a modern open-source (BSD licensed) interactive Fortran compiler built on top of LLVM. It can execute user’s code interactively to allow exploratory work
The main page is here https://macinchem.co.uk/fortran-on-a-mac/
A collection of applescripts that do useful things
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
The dates for the 6th RSC-BMCS/RSC-CICAG Artificial Intelligence in Chemistry are now set, be sure to put them in your calendar. The call for oral
I was at the Dotmatics UGM recently and they gave an insight into some of the future directions. One of the areas under consideration is