Indigo 1.3.0 beta

31 Dec 2016


New features and improvements:

  • Lucene/SOLR cartdridge was added. See documentation

  • Name to structure prototype method was added. See details

  • Updated set of rules for CIP descriptors calculations

  • Updated functionality for standardize method (option standardize-fix-direction-wedge-bonds ) for redirection stereo bonds out of cycle if it is possible. fixed

  • Rendering sgroups fixed

  • Depict version and inchi parameters fixed

  • Charged pseudos rendering fixed

  • Added support of saving reactions in CDXML format fixed

  • OS X 10.11 support was added

  • Keeping properties for reaction monomers was fixed

  • clean2d() function for “small” layout changes was implemented

  • New elements up to Uuo were added

  • New method massComposition for elements mass calculation was added

  • Added Sgroups (GEN, MUL, SRU, SUP types) support into CML loader/saver

  • Dearomatization for R-Groups was added

  • Fixed issue in Molfile loader for templates loading

  • Modified encode/decode from ASCII to UTF-8 for support non-Latin characters in Indigo python output

  • Added support Rgroup attachment points with query features combination

  • Reaction Gross formula and mass were added

  • Atom to atom mapping algorithm improvement (multiple matching possibility)

  • Exception handling on macOS was fixed

  • Added correct alias saving into V2000 molfile

  • CTAB -> SCSR transformation algorithm was modified

  • Reset settings method was added for Indigo

  • New methods checkValence, checkQuery were added.

  • Other features and fixes


Name to Structure

Currently, the following grammar elements are supported:

  • Alkanes (-enes, -ynes) and its derivatives

  • Locants expansion

  • Cyclic alkanes (-enes, -ynes) and its derivatives

  • Skeletal ‘a’ substitution

  • Basic elements (up to number 100)

  • Dictionary of trivial names (~150 names)

  • Relaxed vs. strict IUPAC grammar (penta-1,3-diene vs. 1,3-pentadiene)

See some examples