I just stumbled across this and thought I’d flag it. VeloxChem is a Python-based open source quantum chemistry software developed for the calculation of molecular
Category: Other Tips
Other tips or tutorials
GitHub have announced that GitHub Copilot for Xcode is now available is now available for public preview. Key features of GitHub Copilot for Xcode: You
iFixit provide a detailed disassembly of the new Mac mini, highlighting upgrade options.
I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.
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
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