AlvaBuilder is a software tool for de novo molecular design (Mauri, A., Bertola, M. (2023). AlvaBuilder: A Software for De Novo Molecular Design. https://doi.org/10.1021/acs.jcim.3c00610; Mauri, A.,
Author: chris
New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar
Full details of the update are here. Includes updates to Knowledge Graph, GHS Data, and new filters
There is always an uptick of views every time there is a mention of Fortran so I thought I’d highlight this publication DOI. The performance
I’m looking to upgrade my old cylindrical MacPro and I was waiting for WWDC23 to see what the Pro line might have to offer and
The fast-growing social network that offers much of what you love (following friends and interesting people) while skipping many of the things you don’t (such
In person at the Cambridge Crystallographic Data Centre on Union Road, Cambridge. 7 June 2023, 4-5.30pm UK time. Social event afterwards at the Alma.Registration (for Zoom
I just stumbled across this and I thought I’d share it. Seamlessly integrate powerful language models like ChatGPT into scikit-learn for enhanced text analysis tasks.
The 2023 Package has significant new features and enhancements including: New Subpackage for Quantum Computing Literature Search via 40+ Million Articles Fly-through Molecule Animations Custom Hamiltonians in Variational
iChemLabs have just announced the release of the hugely popular ChemDoodle 2D v12. https://ichemlabs.com/news/read?post=cd12_released ChemDoodle 2D v12 presents a new, refreshed interface. We took a