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
Category: Macinchem Blog
The blog for the website
I’ve started adding a selection of useful applescripts, code can be copied from page or script downloaded. https://macinchem.org/category/applescript/ Applescript Description Print Clipboard This AppleScript prints
Programme Assessing Conformations of Small Molecules Against the Cambridge Structural Database Patrick McCabe, Cambridge Crystallographic Data Centre https://www.ccdc.cam.ac.uk/ SILVR: Guided Diffusion for Molecule Generation Nicholas
Looking at the site searches so far this month and there is clearly a theme!! If anyone has anything they think I could add to
The updated version of ChemDoodle 3D v7.2 includes advanced symmetry analysis features for finite sets of atoms and small molecules. A new widget is provided
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
Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly
Due to building work at CCDC the date has changed, the meeting will now be 6 December 2023, 4-5.30pm UK time, Hybrid (at the CCDC/via
StarDrop is now available in the cloud via Amazon Web Services (AWS). This means that we’re now able to provide the StarDrop software as a
2023_09_1 (Q3 2023) Release https://github.com/rdkit/rdkit/releases/tag/Release_2023_09_1 Highlights Plus lots of other changes and enhancements