Description: A blog about chemical information software for next generation computing environments.
Close Menu Home About Archives Recent Posts WebMolKit: now with Apache for all 26-Jul-2022 WebMolKit Sketcher 30-May-2021 Call for papers: cheminformatics workflows 8-May-2021 Mixtures: a collection of online presentations 2-May-2021 Coordination InChI for inorganics: now with stereochemistry 18-Oct-2020 Online mixtures demo, with MInChI generator 11-May-2020 Adding in anti-viral model for COVID-19 predictions 2-Apr-2020 More cheminformatics from quarantine: reaction transforms and atomic Bayesians 29-Mar-2
After much procrastination, there’s an updated demo of the WebMolKit sketcher on the main home page for Molecular Materials Informatics . The sketcher is open source, runs on any web platform, and has some fairly powerful functionality built into it.
The Journal of Cheminformatics is organising a Special Collection entitled “ Biomedical Data Analyses Facilitated by Open Cheminformatics Workflows ” which encourages researchers to publish their workflows for gathering, preparing, curating and cleaning data. This resonates well with a growing explicit awareness within the community that data quality isn’t just an important thing, it’s the important thing.