Indigo 1.3.0 beta

31 Dec 2016

Summary

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

Details

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