On a benchmark of 250251 compounds in the NCI00 database, mol2nam
is able to convert 221254 structures (88.41%) to names without BLAH.
Of these 221254 names, nam2mol is able to convert 192345 (86.93%)
back into structures.
Lexichem v1.4 is predominantly a maintenance to provide a version of the
oeiupac library that is compatible with OEChem v1.4. However,
there have been a number of significant improvements to name parsing,
and minor improvements to name generation since last month’s v1.3 release.
This release also includes the ability to generate compound names in
several languages. In addition, to British spellings, Lexichem can now
generate German, Italian, French, Spanish, Swedish, Dutch and Polish
names. Whilst the translations for German, Italian, Swedish and Polish are
quite comprehensive, those for French, Spanish and Dutch are less complete.
A potential ambiguity with the ring names ‘oxazole‘ and
‘thiazole‘ has also been resolved. The IUPAC documentation states
that it is permissible to omit locants from Hantzsch-Widman names when
the locants are consecutive, i.e. ‘1,2,3,4-tetrazole‘ may be
written as ‘tetrazole‘, and ‘1,2-oxazirene‘ is preferred as
‘oxazirene‘. Unfortunately, this conflicts with the traditional
interpretations of ‘oxazole‘ as meaning ‘1,3-oxazole‘ and
‘thiazole‘ as ‘1,3-thiazole‘. Instead the traditional names
‘isoxazole‘ and ‘isothiazole‘ denote the ‘1,2-‘ forms.
This ambiguity, that affected IUPAC-style (but not OpenEye-style) names,
has been resolved by preserving the locants, so that the IUPAC names
‘1,2-oxazole‘, ‘1,3-oxazole‘, ‘1,2-thiazole‘ and
‘1,3-thiazole‘ are now generated for ‘isoxazole‘, ‘oxazole‘,
‘isothiazole‘ and ‘thiazole‘ respectively.