Lexichem TK 1.0

On a benchmark of 250251 compounds in the NCI00 database, mol2nam is able to convert 220922 structures (88.28%) to names without BLAH. Of these 220922 names, nam2mol is able to convert 177032 (80.13%) back into structures.

OEParseIUPACName Improvements

In addition to a great many other improvements to the name parsing code, the Lexichem parser now contains an internal dictionary allowing the recognition of common non-systematic names, such as ‘ranitidine’ and ‘zantac’.

OECreateIUPACName Improvements

In addition to a great many improvements to the name generation code, the Lexichem naming functionality now allows the specification of a naming style, allowing the compound to be named in either a traditional, OpenEye, IUPAC, CAS or systematic naming style.