Lexichem TK 1.8

  • On a benchmark of 250251 compounds in the NCI00 database, mol2nam is able to convert 234296 structures (93.62%) to names without BLAH. Of these 234296 names, nam2mol is able to convert 228102 (97.36%) back into structures.

  • This release includes a significant number of improvements to both name generation and name parsing. Several bugs have also been fixed. The name parsing conversion rate for the 71367 compound names in the 2003 Maybridge catalog is now up to 95.12%.

  • One of the major parsing improvements in this release is the much improved support for handling von Baeyer ring nomenclature. We can now parse names such as:

    • 1,4-dithioniabicyclo[2.2.2]octane’,

    • bicyclo[4.2.0]octa-1(6),2,4-triene’ and

    • 2,4-diazaspiro[4.4]nonane-1,3-dione’.