Lexichem TK 1.1¶
On a benchmark of 250251 compounds in the NCI00 database,
mol2namis able to convert 220924 structures (88.28%) to names without BLAH. Of these 220924 names,
nam2molis able to convert 177145 (80.18%) back into structures.
OEIUPACIsLicensedAPI has been added so allow applications to check whether Lexichem’s parsing and naming functionality can safely be used.
The Lexichem name parsing routines now handle a small number of structural
abbreviations when parsing names. For example, it can now handle names
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
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).