Lexichem TK 1.9¶
On a benchmark of 250251 compounds in the NCI00 database,
mol2namis able to convert 234297 structures (93.62%) to names without BLAH. Of these 234297 names,
nam2molis able to convert 231566 (98.83%) back into structures.
This release includes a significant number of improvements to both name generation and name parsing. Several bugs have also been fixed. The name parsing conversion rate for the 71367 compound names in the 2003 Maybridge catalog is now up to 95.24%.
Several improvements have been made to the specification of CIP stereochemistry during name generation. For example, previously linking groups such as
diazenylwould forget to specify E/Z descriptors if they contained a chiral double bond with specified stereochemistry. We would also fail to place some chiral prefixes such as
(Z)-cinnamylin brackets which can lead to ambiguity when interpreting the generated name.