Lexichem TK 1.5¶
On a benchmark of 250251 compounds in the NCI00 database,
mol2namis able to convert 223066 structures (89.14%) to names without BLAH. Of these 223066 names,
nam2molis able to convert 192487 (86.29%) back into structures.
This release includes a significant number of improvements to both name generation and name parsing. For example,
nam2molnow supports more numbered locants, such as ‘
N1-methylaniline’ and for ‘Maybridge-style’ locant names such as
N'1(interpreted as the more common
N1'). These and similar changes have increased the conversion rate for the 71367 compound names in the 2003 Maybridge catalog, from 69.51% in v1.4 to 80.80% in v1.5.
This release includes the ability to generate compound names in Japanese, and much improved Spanish and Polish naming support. In order to better support internationalization, APIs are now available to map from the default ISO-8859-1 output to either 7-bit ASCII, UTF-8, HTML and for Japanese locales, Shift-JIS or EUC-JP.
Although impossible in the general case, several improvements have been made to Lexichem’s compound naming such that the assigned names are now more stable under arbitrary input ordering of atoms and bonds.