MUG '99 -- 13th Daylight User Group Meeting -- 23-26 Feb 1999

Handling heterocyclic tautomerism

Peter Kenny


The need for accurate representation of tautomers in chemical databases is outlined. Examples of tautomeric equilibria are presented and the utility of the SCIPCM reaction field model for rationalisation of tautomeric preferences is explored. The LF2_EDIT program for automatic modification of chemical structures is described.


Daylight Chemical Information Systems, Inc.