ChemDoodle 12.12.1

What's new in 12.12.1

Executive Summary
Version 12.12.1 is a bugfix update correcting two issues. (1) When the require starting atom option is disabled, and the document zoom is increased, and adding a bond is clicked just outside the hover zone of a highlighted atom, the program will no longer freeze. (2) The ChemDoodleOLE.exe file on Windows is now signed to avoid issues with Windows Defender (ASR).
Version 12.12.0 is a massive update for ChemDoodle 2D. Our main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in formula and mass calculations, and perspective ring templates. We are committed to continuing to build new capabilities for inorganic chemistry. Additional highlights include expanded SMARTS support, automatic lone pair placement, a new pKa estimator, and numerous improvements to drawing, tables, rendering and file exchange.
Additions
1. Improved support for inorganic compounds and coordination complexes, including ionic and covalent representations of haptic bonding. A dedicated chapter explains bond representations, multi-center attachments, chemical models and worked examples. Please see chapter 5 of the user guide for more information.
2. Added support for reading and writing multi-center attachments in MDL V3000 files, ChemDraw CDX/CDXML, Marvin MRV and iChemLabs ChemDoodle Documents.
3. Added a pKa estimator using the SMARTS pKa method. Please see section 14.9.3 of the user guide for more information.
4. Expanded SMARTS matching to support disjoint patterns, component-level grouping, reaction SMARTS and reaction atom mappings.
5. Added the SMARTS atomic primitives ', |, #X, #N, #G, #M, i, d, k, Z and z, along with the $ bond primitive for quadruple bonds. These primitives were chosen based on extensions and usage in other toolkits. Please see section 12.2.7.1 of the user guide for the definitions of these extensions.
6. SMILES output now writes $ for quadruple bonds, complementing the existing input support and preserving these bonds during round trips.
7. Chemical labels now recognize # for triple bonds and $ for quadruple bonds between label components. Periods, spaces and bullet characters are also supported as fragment separators. Improved interpretation of charges. Please see section 14.4 of the user guide for syntax examples.
8. A new Place Lone Pairs function automatically calculates and adjusts the number of lone pairs on selected atoms. …

Full release notes »