Indigo 1.8.0

17 Nov. 2022

Features

  • Core: Added indigo option “smiles-saving-format” to save daylight smiles #876

  • Core: Support for generic and polymer s-groups for extended SMILES #874

  • Core: Added dearomatize on load option “dearomatize-on-load” #868

  • Core: Reagents support for miscellaneous cases: SMILES, SMARTS, SVG and PNG rendering. #837,#836,#835,#834

  • Core: Reagents and conditions support in CDXML format (#832) #832

  • Core: Reagents support for RXN #830

  • Core: Added equilibrium arrows rendering #808, #801

  • Core: Add support for Lee-Crippen SMARTS pKa calculation method #791

  • Core: Query features support for KET #303

  • API: Support for CDXML format #853

  • Implement version update script and specify versioning policy #794

  • Utils: indigo-service: Configuration refactoring and simplification #777

  • API: add hash calculation for molecules and reactions #768,#769

Improvements

  • API: python: reorganize codebase, drop support of Python 2 #798

  • API: salt checking implemented #537

  • Core: Simple objects rendering #309

Bugfixes

  • API: Versions 1.5 and later conflict with xgboost #770

  • Core: Calculate CIP function - atom list issue #736

  • Core: KET format: Issues with plus and arrow signs for reactions. #733, #732

  • Core: KET format: R-Groups generation bug #711

  • Core: Text objects rendering issue #706

  • Core: Dative and hydrogen bonds issue #654

  • Core: loadMolecule segfault for certain inputs #545

  • Core: Empty molecule with R-Group is not rendered #356

  • Core: Generic S-Group is not rendered #355

  • Core: Calling molecularWeight() on an invalid isotope kills the JVM when called from Java #641