A recent excellent blog post highlighted the use of a KNIME workflow. KNIME https://www.knime.com is a workflow platform that can be used for many cheminformatics
Month: August 2025
Up to 20,000 graphics processing unit (GPU) hours on the Isambard-AI and Dawn AI Research Resource (AIRR) supercomputers is available per project, to be used
Two free meetings at the start of September. Full details here https://www.c-inf.net and on the 4th September The first event of Michaelmas term with two
The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort