There is a feature update (v9.2) to the ChemDoodle Web Components library today. Please see below for changes. Proprietary customers should see updates to their custom builds in their customer portal. As always, if you have any questions, suggestions or bug reports concerning iChemLabs software, please contact us.
Executive SummaryVersion 9.2 is a feature update to the ChemDoodle Web Components library. Included are new features in the 2D sketcher improving user friendliness and adding more chemistry information. New demos include calculating molecule properties and Wiswesser Line Notation parsing, as well as name to structure support in our IUPAC naming demo. A couple shapes have been refactored, and those changes should be understood before updating if you use them.
- Custom cursors have now been implemented for all of the sketcher states, to give better feedback to users when using the 2D sketcher to draw figures. The default sketcher cursor is now a crosshair, which is optimal for drawing chemical structures. See the CursorManager class for more information.
- Coordinate covalent (dative) bonds are now supported in the ChemDoodle Web Components and may be drawn in the 2D sketcher.
- The 2D sketcher now includes a new tool for editing isotope mass values to individual atoms.
- We have added support to the IUPAC Naming demo to also recreate chemical structures from IUPAC names through our Cloud services. This is in addition to structure to name. Our name to structure algorithms use OPSIN.
- You can now calculate molecule properties using a new demo created to show off the Cloud services which calculates many dozens of important descriptors. Draw your structure and have properties calculated from the drawing. See it in action using the Calculate Molecule Properties demo.
- If you are interested in the history of cheminformatics, you can now recreate chemical drawings from Wiswesser Line Notation (WLN) codes using Cloud services. Give it a try using the Wiswesser Line Notation (WLN) demo, where we go over support for the latest v3.2 protocol and provide many examples.
- Centering scenes in 3D components now modify a new parameter _Canvas3D.contentCenter, allowing us to relocate the camera instead of modifying the scene data.
- The 3D editor open popup will now load both structures and shapes.
- The iChemLabs.readIUPACName() function has been improved to return a set of molecules, instead of just a single molecule. If multiple molecules are present, they will be organized into a row.
- Fixed an error which prevented the sketcher's lasso tool from selecting content on mobile devices when no selection was present.
- Fixed bug where zero order bond tools incremented bond types in the sketcher.
- Fixed 3D canvas centering issue which ignored z-coordinates.
- The DynamicBracket class has been refactored into the RepeatUnit class, to make it consistent with the desktop software. The ChemDoodle JSON protocol has been adjusted accordingly, but "DynamicBracket" will still be acceptable input.
- The UnitCell class has seen a major refactor and now is initialized based on lengths and angles and an optional offset, instead of end points. For more information, see the ChemDoodle JSON and 3D Shapes documents.
- The ChemDoodleWeb-libs.js file (which was removed in previous versions of the ChemDoodle Web Components) reference has been removed from the samples in the downloads.