Working Group Chair: Jonathan Goodman
Gerd Blanke, István Öri, Anthony Baston
VInChI: Two Canonical Variable Structure Challenges
•. Can we encode Markush-like structures as an InChI?
•. Can we encode a group of molecules as an InChI?
Summary: Markush and Variable InChI
• A framework is been defined, based on InChI v1.06
• Canonicalisation and stereodifferentiation under examination
• Creating VInChI: provide a list of InChI and VInChI
• Creating MarkInChI: currently hand-crafted by artisans
• Optimisation needed: what best fits use-cases?
• Things to do:
- Library of standard abbreviations: R, Ar, X, etc
- Create a tool to visualize a Markush InChI
- Create a tool to generate Markush InChI
- Tools to manipulate Markush InChI (ideally without enumeration) • Structure searching within a Markush InChI
- Generic reactions (RInChI)
- Compare two Markush InChI representations of the same system and choose the better one
- Canonicalisation of Markush InChI