InChI: open-source chemical structure representation algorithm

Variability/Positional Isomers

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.? 

Evan Bolton

Head, Chemistry Program at NCBI

Jonathan Goodman

Professor of Chemistry at University of Cambridge