18 April 2013, Comments Comments Off on ChemDoodle Web Components 5.2 is Available!

We are happy to release ChemDoodle Web Components version 5.2. This release focuses on perfecting the sketcher and adding in a few unique features that are really useful.

Executive Summary

This update enhances the sketcher, adds IUPAC naming calls, and adds some new 3D features, as well as fixing several bugs.

Additions

  1. Added a Bond Forming Pusher to the 2D shapes (a modification of the other pushers). A new button has been added to the sketcher to draw these.
  2. More integration with ChemDoodle desktop. You can now paste ChemDoodle JSON into the skether’s open window. The next update to ChemDoodle desktop will allow the copy/paste of ChemDoodle JSON. Added two new helper functions to the ChemDoodle global, ChemDoodle.readJSON() and ChemDoodle.writeJSON() to help quickly interact with ChemDoodle JSON.
  3. Significant improvements to complex 2D graphics. Charges are now always displayed at the top-right of labels. Bonds will avoid overlapping charges. Bonds will avoid overlapping mass numbers. Implicit hydrogens now avoid mass numbers and charges. Radicals and electron pairs now avoid implicit hydrogens.
  4. Significant improvement to pusher graphics. Pushers will now be drawn to minimize their overlap with other features and they now appear simpler, yet still beautiful. Several choices are used to determine the best arrow to render.
  5. Added generateIUPACName() to the iChemLabs Cloud Services to generate the IUPAC Name for the input molecule.
  6. Added version() to the iChemLabs Cloud Services to get information from the cloud servlet that is being contacted (this is very helpful for debugging).
  7. Added Empirical Formula, Rotatable Bond count, Total Electron count, vdW Volume and Complexity to the sketcher calculator function. More descriptors can be access through iChemLabs Cloud Services.
  8. When using the label tools in the sketcher, you can now press and drag to sprout an atom to that label. Simply clicking on the atom or releasing the mouse above the atom will still change that atom’s label.
  9. Added fogging algorithms to 3D canvases, including linear, exp and exp^2. These features are controlled by visual specifications and will add some graphical flair to the 3D canvases.
  10. Added a compass object for rendering at the bottom-left in 3D canvases. Several visual specifications have been added to control the compass.
  11. Added a new visual specification, atoms_showAttributedCarbons_2D, which is true by default, and specifies whether carbon labels are to be shown if radicals or electron pairs are associated with it.
  12. Pushers no longer draw electron pairs.
  13. A molecule’s bond array is no longer required in ChemDoodle JSON, you can leave it out and the molecule is assumed to have no bonds.

Fixes

  1. Fixed Copier object, which now uses the JSONInterpreter to ensure a complete copy.
  2. Fixed issues where loading content with null or undefined values could cause errors.
  3. Fixed rendering issue where radicals were not shown if the atom’s label was hidden.
  4. Adding radicals now correctly affects the implicit hydrogen count.
  5. Fixed sketcher issue where using keyboard shortcuts to add rings to bonds wouldn’t work.
  6. Fixed sketcher issue where initiating a dragging action in the sketcher and leaving the canvas bounds would cause issues.
  7. Fixed bug where the eraser tool could erase bonds in the Single Molecule sketcher that would create disjoint structures and not erase atoms or ring bonds.
  8. Fixed bug where deleting lassoed content would sometimes skip some pushers.
  9. Fixed sketcher issue where the calculations units were shown as question marks.
  10. Fixed issue where the rotation and translation matrices for Canvas3D were incorrectly shared.
  11. Drop down toolbars for the sketcher now close all other open drop down toolbars when they are expanded.