Lexichem TK 1.6

  • On a benchmark of 250251 compounds in the NCI00 database, mol2nam is able to convert 233010 structures (93.11%) to names without BLAH. Of these 233010 names, nam2mol is able to convert 221331 (94.99%) back into structures.

  • This release includes a significant number of improvements to both name generation and name parsing. For example, both name generation and parsing now do a much better job on ring fusion nomenclature, for names like ‘5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine’. There’s also much improved handling of charged ring systems. The name parsing conversion rate for the 71367 compound names in the 2003 Maybridge catalog is now 93.25% in v1.6, up from 80.80% in v1.5.

  • In name generation, new naming styles have been added for MDL/Beilstein AutoNom style names, for CAS permuted index style names (and there are new placeholder styles for IUPAC79 and IUPAC93 naming). A large number of improvements have been made to names generated using the ‘traditional’ naming style. A new OECapitalizeName API function is available to capitalizing the appropriate first letter of a generated name, such as ‘p-tert-Butylbenzoic acid’.

  • Several bug fixes have been made to the Cahn-Ingold-Prelog (CIP) chirality perception implementation.

  • The OEParseIUPACName function is now able return supplementary locant annotations for each atom. This function now stores an integer locant code/identifier in the integer atom type field of each atom, which may be retrieved using the OEAtomBase::GetIntType method and converted into a readable/displayable string using the recently exposed OENameLocant function. This functionality is a recent addition (obviously), and most but not all supported ring systems and parents have locant annotations in this initial release.

  • Finally, for the adventurous, new APIs for translating compound names from foreign languages into English are available as the experimental OEFromJapanese, OEFromSwedish and OEFromSpanish functions. Additionally, a OEFromUTF8 function is available for converting UTF-8 encoded strings into the escaped sequences expected by these functions (effectively the inverse of OEToUTF8).