InChI: open-source chemical structure representation algorithm

InChI Markush

Markush InChI

Working Group Chair:  Jonathan Goodman

Working group:
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
    • 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