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. fixedRendering 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 addedNew method
massComposition
for elements mass calculation was addedAdded 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