If you are interested in more R graphics with knime I can offer this collection
medium.com/p/9241e033e4ac

Great work @cedricgraebin.bsky.social ! Reminds me of the early workflows on myExperiment back in the early days of #KNIME (gulp! 12y ago  😬)
www.myexperiment.org/workflows/26...

diving deep on tools such as KNIME and its chemistry extensions - you can do some nice things with it, and we have been developing some tools with the platform as part of the free resources available at wcair.dundee.ac.uk/training/tra....

🔍 Webinar Highlights:
• Molecular descriptor calculations
• 3D coordinate generation
• Molecular fingerprinting techniques
• Structural pattern identification with SMARTS syntax
• Data analysis of calculated descriptors
• Seamless integration with KNIME and Python

It would work the same way for KNIME or DataWarrior. KNIME can read XLSX files directly and can interpret structures submitted as SMILES, MOL, etc, if you add chemistry-enabled extensions (RDKit, Indigo, CDK). DataWarrior can import CSV files if I remember well.

p.s.: both are free and open-source

All of that using an open-source software exploring the potential of a open-access database!

Using the other #knime components I published, you can:
- from the chemical structure (SMILES), get the molecule ID
- from the molecule ID, get the biological activities reported for that compound and the document ID where they are
- from the document ID, get the reference!