I just got details of a new script for PyMOL. The script PyMOLVisualizeFpockets.py relies on the presence of PyMOL in your environment and provides functionality to
Month: July 2023
I have updated the page list open source cheminformatics toolkits. To date it includes:- OpenBabel (http://openbabel.org/wiki/Main_Page) RDKit (http://www.rdkit.org) CDK (https://cdk.github.io) Indigo (http://lifescience.opensource.epam.com/indigo/) OpenChemLib (https://github.com/Actelion/openchemlib/) ChemDoodle
The latest Royal Society of Chemistry Chemical Information and Computer Applications interest group (http://www.rsccicag.org) newsletter is now available. It can be found on the CICAG
Just looking at the desktop market share over on statcounter. https://gs.statcounter.com/os-market-share/desktop/worldwide The MacOS market share seems to be steadily increasing, is this an Apple Silicon
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.,
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