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[5.2.2.0^{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.