Connecting Chemistry Through PIDs
Authors/Creators
- 1. CCDC, Cambridge, UK
- 2. Imperial College, London, UK
Description
When is one chemical structure the same as another, and when is it not? How can we reliably tell what chemicals are different and which are the same? How do current solutions for reliable identification of chemical substances fit within the wider PID landscape? What are the opportunities for tighter integration of chemistry within PID networks and graphs?
This presentation was designed to encourage an audience of non-chemists to think like chemists and introduce them to InChI – the IUPAC International Chemical Identifier. It indicates how InChI is currently used for information retrieval, navigating across chemistry resources and linking other research objects with chemical structures. Finally, it poses some questions designed to stimulate ideas about how the InChI community can best work with wider stakeholder groups to bridge across worlds through PIDs.
Files
InChI Connecting Chemistry v8-public-v1.pdf
Files
(1.2 MB)
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Additional details
References
- Heller, S., McNaught, A., Stein, S., Tchekhovskoi, D., & Pletnev, I. (2013). InChI - the worldwide chemical structure identifier standard. Journal of Cheminformatics, 5(1), 7. doi:10.1186/1758-2946-5-7
- Guasch, L., Peach, M. L., & Nicklaus, M. C. (2015). Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation. The Journal of Organic Chemistry, 80(20), 9900–9909. doi:10.1021/acs.joc.5b01370
- O'Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T., & Hutchison, G. R. (2011). Open Babel: An open chemical toolbox. Journal of Cheminformatics, 3(1), 33. doi:10.1186/1758-2946-3-33
- Warr, W. A. (2015). Many InChIs and quite some feat. Journal of Computer-Aided Molecular Design, 29(8), 681–694. doi:10.1007/s10822-015-9854-3
- Grethe, G., Blanke, G., Kraut, H., & Goodman, J. M. (2018). International chemical identifier for reactions (RInChI). Journal of Cheminformatics, 10(1). doi:10.1186/s13321-018-0277-8
- Clark, A. M., McEwen, L. R., Gedeck, P., & Bunin, B. A. (2019). Capturing mixture composition: an open machine-readable format for representing mixed substances. Journal of Cheminformatics, 11(1), 33. doi:10.1186/s13321-019-0357-4
- Hellström, M., Heughebaert, A., Kotarski, R., Manghi, P., Matthews, B., Ritz, R., … Wittenburg, P. (2019). Initial Persistent Identifier (PID) policy for the European Open Science Cloud (EOSC). doi:10.5281/ZENODO.3574203
- Rzepa, H. (2019). Examples of PhD Theses associated with datasets, publications and other metadata. Imperial College London. doi:10.14469/HPC/6214