Improvements

• Structure representation
  2D clean of certain cyclic structures and peptides has been improved.

Improvements

• MarvinSketch GUI

  • New functionality has been introduced for changing and formatting abbreviated groups, atom lists/ not lists, R-groups, alias and pseudo atoms. Documentation.

• Structure representation

  • When visibility option for R/S stereo labels is set, the undefined stereocenters are highlighted by (?).

• MarvinSketch Menu

  • Homology groups are sorted in alphabetical order in Advanced Tab of the Periodic Table.

• Molecule Representation

  • A warning is displayed when a user changes 2D canvas into 3D canvas, offering a clean method to preserve chirality.

Bugfixes

• Structure representation

  • Multiple groups were displayed as non-multiple in their expanded form.

  • It was possible to draw electron flow arrows in R group definitions.

• Editing

  • The square notation of `Stereo search` was wrongly positioned in case of double bonds.

  • Copy/Paste of formatted abbreviated group resulted in malformed label.

  • When using the Markush toolbar to add R-group attachement points to a structure, the order of attachment points was not assigned in R-group definitions.

  • MarvinSketch froze when an atom with its lone pairs displayed was overwritten by an abbreviated group.

  • Adding charge via toolbar or pop-up to a hetero atom in an aromatic ring gave different results in some cases.

• Image export

  • Font size of circled charge was not considered during image export.

  • When exporting a very small sized image, large atom labels were generated.

• Export/Import

  • Molfile import: some input strings having brackets in its first line were recognized as smarts.

Improvements

• MarvinSketch GUI

  • New GUI properties has been introduced and some old ones eliminated from mrv file schema. Documentation.

• Import/Export

  • .cdx import has been improved: special characters in textbox, empty S-groups, abbreviated group with left-name can be imported

  • .skc import has been improved: reactions (agents/arrows/mapping) can be imported

Bugfixes

• • Editing

    • The centre of the multi-center bond was not the geometric center of the atoms.

    • Numbers in visual feedback of data fields were displayed as subscript.

    • More icons of the General Toolbar could be enabled at the same time.

  • Export

    • Bondstyle for any and coordinate bonds was not considered during pdf export.

Improvements

• MarvinSketch GUI

  • New view option has been introduced to display undefined chiral centers.

Bugfixes

• • Editing

    • It was not possible to draw a bond from an amino acid which is connected to a side chain of an other amino acid.

    • It was not possible to delete a structure with electron flow arrow using erase tool.

  • Export

    • Labels with larger than the default font size were cut during image export in some cases.