Variability/Positional Isomers
Group Chair: Evan Bolton
How can an InChI provide a canonical encoding of variable structures?
The working group is assembling test cases, working out what would be useful, and beginning to focus on the issues that need to be solved to get an effective variable InChI. An ordered list of InChI addresses many of the criteria, but requires processes to generate it from information sources and will be unwieldy for the very long lists of molecules which are important use cases. Various ways of summarizing and compressing are being considered.?
Head, Chemistry Program at NCBI
Professor of Chemistry at University of Cambridge