We are pleased to introduce version 12.5 of our ChemDoodle 2D software. This update is free for all ChemDoodle subscriptions, Lifetime and Site licenses. Licenses are as little as $19, and we have a free trial available at: https://www.chemdoodle.com/

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Some new features in ChemDoodle 2D v12.5.

Executive Summary

Version 12.5.0 is a feature update for ChemDoodle 2D. Included is GSRS integration, new MDL SDF features, interface improvements, and more.

Additions

  1. GSRS integration for public and private database searching. You may initiate searches using the File>Interfaces>GSRS menu. Please see Appendix A.7 of the ChemDoodle user guide for further instructions.
  2. Data records from MDL SD files will now be visible in a table when inputting the file in ChemDoodle. In the Settings window, under the Chemical Files tab, scroll down to the MDL Connection Table Files section and enable the Input Data Records as Tables option as you prefer. The data records will be rendered in a table along side each connection table entry. Please note this feature is read-only, and custom data records outside of the file annotations will not be written to SD files.
  3. A new MDL SD file option will output placeholder data records for eCTD data items and submissions. In the Settings window, under the Chemical Files tab, scroll down to the MDL Connection Table Files section and enable the Output eCTD Data Headers option.
  4. Lone atom labels will now have hydrogens left oriented for certain cases, including left HF, HCl, HBr, HI, H2S, H2O, and H3O+. You may still force right orientation using the Label Orientation right-click menu for the atom.
  5. Some adjustments have been made for accepting plus or minus key input when a German keyboard layout is used. The plus and minus keys on the number pad will now mirror the same key functions from the main keyboard.
  6. CTRL + scroll wheel will now zoom in/out in reference to the cursor position.
  7. More options have been added to the auto-updating labels function, including H-Bond Acceptor Count, H-Bond Donor Count, Degree of Unsaturation, Rotatable Bond Count, Molar Refractivity, TPSA and XlogP2.
  8. More improvements to the chemical image recovery algorithm.
  9. The workspace will now remember the window maximized state.

Fixes

  1. Corrected edge cases with atropisomer stereochemical configurations.
  2. Adjusted warnings to be correct involving rare atropisomer cases.
  3. Fixed bug where the Label Orientation right-click menu for atom did not immediately update the graphics.
  4. Stopped a hang when an SD file with invalid data record syntax was input.
  5. Warning states now properly update when you press the Restore Defaults button in the Settings window.
  6. Fixed centering on zoom for multipage documents.
  7. Corrected issue where the font bold/italic settings were not always properly recovered when apply document styles.
  8. The Template widget will now correctly update newly selected templates if the style sheet has been changed.