Lexichem TK 2.1.0

  • Performance benchmark results: conversion of canonical isomeric smiles to names and back to the same canonical isomeric smiles. Size of the databases are given in brackets after the name.
  v2.0.2 v2.1.0
Database Round Tripping Round Tripping
Maybridge (63872) 88.94% 98.69%
MDDR (111171) 48.69% 88.54%
NCI (250251) 84.54% 92.32%
Wombat (53214) 52.80% 89.54%

New features

  • Added support for converting von Baeyer names to structures e.g. tricyclo[^{3,5}]undecane is converted to :C1CC2CCC1CC3CC3C2.
  • Added basic support for a number of steroid, alkaloid and terpene parent structures.
  • Added support for L/D-amino acids.
  • Added support for R-groups for name to structure conversion.
  • Added support for both linear and branched polyspiro alicyclic hydrocarbons.
  • Activated stereochemistry support for name to structure.
  • Added a number of dictionary entries.
  • Added a number of ring templates.
  • Added partial support for von Baeyer name generation from structures.

Bug fixes

  • Added support for names: 2H-imidazol-4-thiol and 1,2-dihydroimidazole-5-imine.
  • Added support for barium(2+), sodium(1+).
  • LEXICHEM now understands trifluoroneodymium.
  • Added support for dihydrides e.g. calcium dihydride, magnesium dihydride.
  • LEXICHEM now supports multi-ammonium salts and multi-derivative ethynyl pyridines.
  • Added support for oxoarsinite based compounds.
  • Added support for a number of additional metal linking groups e.g. Mg, K, La, Dy, Er, V, Ni etc.
  • Fixed a bug in the name: 3-acetyl-8-bromo-1,2,3,6-tetrahydro-azepino[4,5-b]indole-2,5-dicarboxylic acid diethyl ester.
  • Corrected unicode conversion for: acetate, glycinate, nitrite and iodide.