Lexichem TK 1.1

  • On a benchmark of 250251 compounds in the NCI00 database, mol2nam is able to convert 220924 structures (88.28%) to names without BLAH. Of these 220924 names, nam2mol is able to convert 177145 (80.18%) back into structures.

  • A new OEIUPACIsLicensed API has been added so allow applications to check whether Lexichem’s parsing and naming functionality can safely be used.

OEParseIUPACName Improvements

The Lexichem name parsing routines now handle a small number of structural abbreviations when parsing names. For example, it can now handle names like ‘3-CF3-5-NO2-benzoic acid’. The usual improvements in name parsing, including more entries for common names in the Lexichem dictionary. Support for names containing multiple explicit hydrogen locants, such as ‘pyrimidine-2,4(1H,3H)-dione’ and ‘2,4(1H,3H)-pyrimidinedione’.

OECreateIUPACName Improvements

A serious bug that could cause a core dump when naming thioperoxoic acids has been fixed. The performance of compound naming has been improved. The usual improvements in the names generated (following the IUPAC standards more closely).