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,
Author: chris
If you need to display molecules and associated data in a grid then Jeremy Monat’s MolsMatrixToGridImage is exactly what you need. To underline just how
Recently updated https://github.com/scanberg/viamd VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed in collaboration with the Department for
You can download a beta version of Chemcraft here https://chemcraftprog.com/MacVersion.html Since this is not yet an Apple certified application read the installation instructions. Chemcraft is
Generating conformations is always an issue, once there are multiple rotatable bonds then an exhaustive search becomes computationally intensive. So I always keep an eye
Mnova 15 is a major release that incorporates many new features in NMR, MSChrom, Mgears, ElViS, DB, new product versions such as Chrom Reaction Optimization 1.1, QC Profiling 1.2 and Multiplet Report 1.1, and the
Just stumbled across this blog on cheminformatics, machine learning (ML) and data science projects in drug discovery. Lots of useful code! Data in Life https://jhylin.github.io/Data_in_life_blog/
6 December 2023, 4-5.30pm UK,free/open to all HYBRID (@CCDC/on Zoom) Details & Registration: http://www.C-INF.net
A really interesting analysis of Apple silicon in particular the GPU design.
A couple of folks have asked about the availability of Psi4 on Apple Silicon From Wikipedia Psi is an ab initio computational chemistry package originally written by the research