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@dan2097 dan2097 released this 10 May 18:20
· 594 commits to master since this release
2.0.0
d4b3fb5

MAJOR CHANGES

  • Requires Java 1.6 or higher

  • CML (Chemical Markup Language) is now returned as a String rather than a XOM Element

  • OPSIN now attempts to identify if a chemical name is ambiguous. Names that appear ambiguous return with a status of WARNING with the structure provided being one interpretation of the name

  • Added support for "alcohol esters" e.g. phenol acetate [meaning phenyl acetate]

  • Multiplied unlocanted substitution is now more intelligent e.g. all substituents must connect to same group, and degeneracy of atom environments is taken into account

  • The ester interpretation is now preferred in more cases where a name does not contain a space but the parent is methanoate/ethanoate/formate/acetate/carbamate

  • Inorganic oxides are now interpreted, yielding structures with [O-2] ions

  • Added more trivial names of simple molecules

  • Support for nitrolic acids

  • Fixed parsing issue where a directly substituted acetal was not interpretable

  • Fixed certain groups e.g. phenethyl, not having their suffix attached to a specific location

  • Corrected interpretation of xanthyl, and various trivial names that look systematic

  • Name to structure is now ~20% faster

  • Initialisation time reduced by a third

  • InChI generation is now ~20% faster

  • XML processing dependency changed from XOM to Woodstox

  • Significant internal refactoring

  • Utility functions designed for internal use are no longer on the public API

  • Various minor bug fixes

Internal XML Changes:

  • Groups lacking a labels attribute now have no locants (previously had ascending numeric locants)
  • Syntax for addGroup/addHeteroAtom/addBond attributes changed to be easier to parse and allow specification of whether the name is ambiguous if a locant is not provided
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