Subsections

A.8 Lexichem v1.1, August 2005

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.

A.8.1 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''.

A.8.2 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).

				Lexichem Chemical Name to Structure and Structure to Name Conversion