Subsections

A.9 Lexichem v1.0, June 2005

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.

A.9.1 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''.

A.9.2 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 a either a traditional, OpenEye, IUPAC, CAS or systematic naming style.

				Lexichem Chemical Name to Structure and Structure to Name Conversion