Ketcher 2.0.0beta

29 December 2017

Summary

We are glad to announce that a new Ketcher version 2.0.0 beta is released.

Source code

Please also use the latest indigo service version.

Our team sends best wishes for the Holiday Season!

New features and improvements:

  • Add the possibility to Save structure as Extended SMILE
  • Incorrect rendering (in Marvin) Ketcher SMILES for AND Enantiomer
  • Create saveSmiles() for Ketcher
  • Change the Bond type for several bonds at the same time
  • Structure can be fused bond to bond
  • Moving the structure with attached data
  • The ‘cyclic’ Rgroup definition should be forbidden
  • Problem with rendering a few condensed benzene rings
  • Add the possibility to save structure with necessary filename and add “Filename” field in the “Save Structure” window.
  • Include AuxInfo in InChI String
  • Templates for reaction

Bugfixes:

  • Reaction Mapping Tool doesn’t work after auto-mapping tool.
  • “Erase” doesn’t delete selected structures when user crosses the scrollbars.
  • Incorrect order of “OK” and “Cancel” buttons in the “Settings” window.
  • The hyphen in the SMILES string for the aromatic structures
  • The application buttons are rendered incorrectly
  • [Edge40]: Double “Cancel” appears in “Label Edit” menu after adding template from Template Library.
  • The ‘Label Edit’ window opens during the moving of the scroll box
  • Structure with Sgroup cannot be saved as template
  • Message doesn’t appears when user tries to dearomatize the structure with query-bonds.
  • Some templates have incorrect attachment atom
  • [Edge40]: Ketcher reboots after adding R-Group to the structure with template from Template Library
  • Fragment/Rectangle Selection tool’s focus disappeared after changing the screen size
  • Selection Tool: Lasso Selection tool becomes active on the Toolbar after copy/cut/paste with other Selection tool
  • Fragment Selection Tool: selection disappeared when user click the canvas keep pressing Shift key
  • [Cosmetic only] Misprint in the error message using paste tool
  • Fragment Selection Tool: uncomfortable selection
  • Multiple warning for the Selection Tools in the Dev Console
  • [Edit Templates]: incorrect rendering of the descriptors, reaction arrow and plus signs
  • Calculate CIP tool returns incorrect position type for s-group data
  • The joint bond of the fused fragment should be the same as the bond of the moved structure
  • Custom Templates:One atoms of the structure is not displayed in the “Label edit” window
  • Tool palette doesn’t close
  • Valence error after the Aromatize action
  • Template structures appear on canvas without Chiral flag
  • Problems with Undo after some actions with structures with Sgroups
  • The Double bonds in the first fused benzene are changed with the Single one
  • The structure is moved without stereo labels and attached data
  • Chiral flag persists on the canvas after delete or cut structure
  • Unpredictable behavior of the Undo action for the pasted/inserted reaction
  • [All browsers] Incorrect Undo/Redo behavior
  • About window: text about Indigo version overlaps the ‘Indigo Toolkit’ text
  • The Stereo labels and Attached Data keep their positions after the Flip action
  • Templates appear without saved attached data
  • Structure doesn’t save to template when user chooses any format except MDL Molfile
  • Ketcher hangs after user adds empty template to the canvas
  • Two structures with the same R-fragment Tool appeared as two separate structures inside different square brackets
  • Incorrect error message appears when “Filename” field in “Save Structure” window is empty.
  • The structures of the reaction are relocated relative to each other after save or cut/paste.
  • Selection tool’s focus disappeared after copy/paste of reaction arrow.
  • Reaction is relocated on the canvas after saving in rxn-format.
  • Incorrect bond rendering after refactoring
  • Buttons “Open From File”, “Cancel”, “Save To File” and “Save To Templates” have different styles.
  • The button “Open From File” doesn’t work when user clicks at this button before, below or after the text “Open From File”.
  • R-Group window appears when user clicks the scroll bar or scroll box
  • The Rotation angle value should appear
  • Checker: warning about Chirality