Markush InChI

VInChI?

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
  • Byhand;frommolfile;fromalistofstructures;fromotherMarkushInChI
• Tools to manipulate Markush InChI (ideally without enumeration) • Structure searching within a Markush InChI
  • WhatdotwoMarkushInChIhaveincommon?
  • SearchadatabaseformembersofaMarkushInChI
• Generic reactions (RInChI)
• Compare two Markush InChI representations of the same system and choose the better one
• Canonicalisation of Markush InChI