Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the ωB97M-V/def2-TZVPD level of theory, representing billions
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I recently came across the Datagrok platform, whilst it is a data agnostic platform they have a very nice YouTube video covering Cheminformatics. There are
Version 11.0.0 of the ChemDoodle Web Components completes the full removal of jQuery and jQuery UI. All UI elements (buttons, dialogs, etc.) are now built
Sometimes when you import a dataset into a Vortex workspace the default display can be not ideal. For example I imported this CDK7 dataset from
The release notes are here: https://www.scm.com/ams2025, and you can try for yourself (https://www.scm.com/free-trial/)
As a chemist reaction prediction has always been of interest, and I’ve been following the series of articles by Alex Clark with interest. There are
If you have been trying to access patent data via SureChEMBL recently you will be very aware that the team have been struggling to provide
AmberTools25 (released on April 30, 2025) consists of the following major codes: AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools
JDBC, which stands for Java Database Connectivity, is a Java API that allows Java applications to interact with relational databases. There are JDBC drivers for most
The previous scripts have allowed the user to get more information about a PDB entry and to import the ligand structures. This script allows the